Results for:
chemical Classification: thioethers

Thiirane

Mass-Spectra

Compound Details

Synonymous names

Thiirane

ETHYLENE SULFIDE

420-12-2

Thiacyclopropane

Ethylene sulphide

2,3-Dihydrothiirene

Dimethylene sulfide

Ethylene episulfide

Sulfurane

Thiiran

Epithioethane

Ethylene episulphide

Thiirene, 2,3-dihydro-

Aethylensulfid

NSC 89690

DTXSID3049411

CHEBI:30977

NSC-89690

A2W5165740

Aethylensulfid [German]

CCRIS 782

HSDB 5489

EINECS 206-993-9

ethylenesulfide

AI3-52351

UNII-A2W5165740

Thiirene,3-dihydro-

Ethylene sulfide, 98%

WLN: T3STJ

ETHYLENE SULFIDE [MI]

ETHYLENE SULFIDE [HSDB]

ETHYLENE SULFIDE [IARC]

CHEMBL3184935

DTXCID2029371

NSC89690

Tox21_202917

MFCD00005159

AKOS037795694

NCGC00260463-01

CAS-420-12-2

DB-243558

Ethylene sulfide, purum, >=97.5% (GC)

E0133

InChI=1/C2H4S/c1-2-3-1/h1-2H

NS00022170

C19419

D90441

Ethylene sulfide (stabilised with Butyl mercaptan)

Q220676

Ethylene sulfide stabilized with ~1% butylmercaptan

Microorganism:

Yes

IUPAC name

thiirane

SMILES

C1CS1

Inchi

InChI=1S/C2H4S/c1-2-3-1/h1-2H2

Formula

C₂H₄S

PubChem ID

9865

Molweight

60.12

LogP

0.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

thioethers heterocyclic compounds thiiranes sulfur compounds

CHEBI-ID

30977

mVOC Specific Details

Boiling Point

Degree	Reference
decomposes at 57 deg C	Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-484

Volatilization

The Henry's Law constant for ethylene sulfide is estimated as 3.5X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that ethylene sulfide is expect is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 8 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 5 days(SRC). Ethylene sulfide 's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethylene sulfide is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 250 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Zwolinski BJ, Wilhoit RC; Handbook of vapor pressures and heats of vaporizaton of hydrocarbons and related compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)

Solubility

Slightly soluble in ethanol and ether; soluble in acetone and chloroform
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-484
Literature: #In water, 2.8X10+4 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Jul 23, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of ethylene sulfide can be estimated to be 26(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethylene sulfide is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
250 mm Hg at 25 deg C	Zwolinski BJ, Wilhoit RC; Handbook of vapor pressures and heats of vaporizaton of hydrocarbons and related compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Clostridium Difficile	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al. 2015
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Clostridium Difficile	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	no
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

4-methylsulfanylbenzenethiol

Compound Details

Synonymous names

4-(Methylthio)thiophenol

1122-97-0

4-methylsulfanylbenzenethiol

4-(Methylthio)benzenethiol

4-Methylthio thiophenol

4-Methylthiothiophenol

4-(Methylsulfanyl)thiophenol

4-(Methylsulfanyl)benzenethiol

4-Mercaptothioanisole

p-methylthiothiophenol

4-methylthio-thiophenol

4-Methylthiobenzenethiol

4-(Methylthio)-benzenethiol

4-methylsulfanyl-benzenethiol

SCHEMBL487511

KYMOWQQIZINTJZ-UHFFFAOYSA-

4-(Methylsulfanyl)benzenethiol #

DTXSID90149957

4-(methylsulfanyl)benzene-1-thiol

4-(Methylsulfanyl)thiophenol, 96%

MFCD00082770

AKOS015897626

MCULE-2638058459

AS-58229

BP-10916

CS-0204666

M1823

D91535

A802546

J-002745

J-513780

InChI=1/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

Microorganism:

Yes

IUPAC name

4-methylsulfanylbenzenethiol

SMILES

CSC1=CC=C(C=C1)S

Inchi

InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

Formula

C₇H₈S₂

PubChem ID

136896

Molweight

156.3

LogP

2.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds thioethers sulfur compounds sulfides benzenoids thiols

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Stenotrophomonas Maltophilia	antifungal activity against Colletotrichum nymphaeae	isolated from the healthy strawberry leaf in Kamyaran, Kurdistan province	Alijani et al. 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Stenotrophomonas Maltophilia	NA media	GC-MS	no

3,5-dimethyl-1,2,4-trithiolane

Mass-Spectra

Compound Details

Synonymous names

3,5-DIMETHYL-1,2,4-TRITHIOLANE

23654-92-4

1,2,4-Trithiolane, 3,5-dimethyl-

2,5-Dimethyl-1,3,4-trithiolane

FEMA No. 3541

FQN903SX70

3,5-Dimethyl-1,2,4-trithiolan

3,5-dimethyl-1,2,4-trithiolane, A

3,5-dimethyl-1,2,4-trithiolane, B

EINECS 245-808-6

UNII-FQN903SX70

SCHEMBL4946941

FEMA 3541

DTXSID70865108

AKOS015898779

3,5-Dimethyl-1,2,-trithiolane, isomer 1

3,5-Dimethyl-1,2,-trithiolane, isomer 2

DB-003358

NS00050717

3,5-DIMETHYL-1,2,4-TRITHIACYCLOPENTANE

3,5-DIMETHYL-1,2,4-TRITHIOLANE [FHFI]

Q223016

(+/-)-3,5-DIMETHYL-1,2,4-TRITHIOLANE

3,5-DIMETHYL-1,2,4-TRITHIOLANE, (+/-)-

Microorganism:

Yes

IUPAC name

3,5-dimethyl-1,2,4-trithiolane

SMILES

CC1SC(SS1)C

Inchi

InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3

Formula

C₄H₈S₃

PubChem ID

32033

Molweight

152.3

LogP

2.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

thioethers sulfur compounds heterocyclic compounds sulfides thiolanes

Supernatural-ID

SN0124349

mVOC Specific Details

Boiling Point

Degree	Reference
43 median

MS-Links

MS-MS Spectrum 170600

MS-MS Spectrum 104339

MS-MS Spectrum 104338

MS-MS Spectrum 170599

MS-MS Spectrum 170598

MS-MS Spectrum 104337

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

1,2,4-trithiolane

Compound Details

Synonymous names

1,2,4-TRITHIOLANE

289-16-7

1,2,4-Trithiacyclopentane

OF568IX8QZ

UNII-OF568IX8QZ

SCHEMBL1039752

DTXSID70183091

CHEBI:192387

NS00124667

Q27285625

Microorganism:

Yes

IUPAC name

1,2,4-trithiolane

SMILES

C1SCSS1

Inchi

InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2

Formula

C₂H₄S₃

PubChem ID

9258

Molweight

124.3

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

thioethers sulfides heterocyclic compounds sulfur compounds thiolanes

CHEBI-ID

192387

Supernatural-ID

SN0305354

mVOC Specific Details

Boiling Point

Degree	Reference
224 median

MS-Links

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)	Gioacchini et al. 2008
Prokaryota	Burkholderia Sp.	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Prokaryota	Chryseobacterium Sp.	na	na	Tyc et al. 2015
Prokaryota	Tsukamurella Sp.	na	na	Tyc et al. 2015
Prokaryota	Janthinobacterium Sp.	na	na	Tyc et al. 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Burkholderia Sp.	TSBA	GC-Q-TOF	no
Prokaryota	Chryseobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Tsukamurella Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no
Prokaryota	Janthinobacterium Sp.	Tryptic soy broth agar	GC/MS-Q-TOF	no

4-methyl-2,3-dihydrothiophene

Compound Details

Synonymous names

4,5-Dihydrothiophene, 3-methyl-

4-methyl-2,3-dihydrothiophene

100182-47-6

3-Methyl-4,5-dihydrothiophene

SCHEMBL257427

4-Methyl-2,3-dihydro-thiophene

DTXSID80142997

Microorganism:

IUPAC name

4-methyl-2,3-dihydrothiophene

SMILES

CC1=CSCC1

Inchi

InChI=1S/C5H8S/c1-5-2-3-6-4-5/h4H,2-3H2,1H3

Formula

C₅H₈S

PubChem ID

145361

Molweight

100.18

LogP

1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

thioethers heterocyclic compounds sulfur compounds

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Borchii	na	na	Splivallo and Ebeler 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes

2-methylthiolan-3-one

Mass-Spectra

Compound Details

Synonymous names

13679-85-1

2-Methyltetrahydrothiophen-3-one

Dihydro-2-methyl-3(2H)-thiophenone

2-Methylthiolan-3-one

2-Methyldihydrothiophen-3(2H)-one

3(2H)-Thiophenone, dihydro-2-methyl-

2-Methyl-3-oxotetrahydrothiophene

FEMA No. 3512

Dihydro-2-methyl-3-thiophenone

2-Methyl-4,5-dihydro-3(2H)-thiophenone

TN0FKW9W4K

MFCD00078280

xI-Dihydro-2-methyl-3(2H)-thiophenone

2-Methyltetrahydrothiophene-3-one

blackberry thiophenone

2-Methyl-3-thiolanone

UNII-TN0FKW9W4K

2-Methyl-3-tetrahydrothiophenone

EINECS 237-183-3

Dihydro-2-methylthiophen-3(2H)-one

2-Methylthiolan-3-on

Thiolan-3-one, 2-methyl

SCHEMBL441187

2-METHYLTHIOPHAN-3-ONE

2-Methytetrahydrothiophen-3-one

CHEBI:87506

DTXSID60864428

2-methyl tetrahydrothiophene-3-one

2-Methyldihydro-3(2H)-thiophenone

AMY23233

AC7518

AKOS005207154

benzo[1,3]dioxol-5-yl-acetylchloride

Dihydro-3(2H)-thiophenone, 2-methyl

CS-W011228

FS-4547

Thiophen-3(2H)-one, dihydro-2-methyl

74015-70-6

SY003998

2-Methyltetrahydrothiophen-3-one, >=97%

4,5-dihydro-2-methyl-3(2H)-thiophenone

4,5-Dihydro-2-methylthiophen-3(2H)-one

DB-003629

M1839

NS00053564

EN300-99125

2-Methyltetrahydrothiophen-3-one, >=97%, FG

(+/-)-2-METHYLTETRAHYDROTHIOPHEN-3-ONE

2-METHYLTETRAHYDROTHIOPHEN-3-ONE [FHFI]

2-METHYLTETRAHYDROTHIOPHEN-3-ONE, (+/-)-

Q-100144

Q27159681

6694-77-5

Microorganism:

Yes

IUPAC name

2-methylthiolan-3-one

SMILES

CC1C(=O)CCS1

Inchi

InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

Formula

C₅H₈OS

PubChem ID

61664

Molweight

116.18

LogP

0.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

heterocyclic compounds thioethers ketones sulfides sulfur compounds

CHEBI-ID

87506

Supernatural-ID

SN0454849

mVOC Specific Details

MS-Links

MS-MS Spectrum 58134

MS-MS Spectrum 113996

MS-MS Spectrum 58135

MS-MS Spectrum 113994

MS-MS Spectrum 58136

MS-MS Spectrum 113995

MS-Links

GC-MS Spectrum 2936

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Mycobacterium Bovis		clinical isolate,abscess,bladder cancer	Mellors et al. 2017
Prokaryota	Vibrio Parahaemolyticus		China Center of Industrial Culture collection	Wang et al. 2018
Prokaryota	Bacillus Tequilensis	antifungal activity against the hyphae growth of Ceratocystis fimbriata	rhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016	Xu et al. 2021
Prokaryota	Bacillus Sp.	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	NA	López et al. 2021
Prokaryota	Staphylococcus Xylosus	n/a	NA	Schulz and Dickschat 2007
Eukaryota	Cryptococcus Nemorosus	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Lopburiensis	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
	Bacillus Acidiproducens			Koilybayeva et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Mycobacterium Bovis	7H9 broth, Tween 80, glycerol	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Prokaryota	Vibrio Parahaemolyticus	Sodium chloride broth	SPME, GC-MS	no
Prokaryota	Bacillus Tequilensis	LB media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Sp.	TYB media	GC-MS	no
Prokaryota	Staphylococcus Xylosus	n/a	n/a	no
Eukaryota	Cryptococcus Nemorosus	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Lopburiensis	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
	Bacillus Acidiproducens	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no

Thiolan-3-one

Mass-Spectra

Compound Details

Synonymous names

Tetrahydrothiophen-3-one

1003-04-9

Dihydrothiophen-3(2H)-one

Thiolan-3-one

3-Thiophanone

Dihydro-3(2H)-thiophenone

3(2H)-THIOPHENONE, DIHYDRO-

3-Thiacyclopentanone

3-Oxotetrahydrothiophene

4,5-Dihydro-3(2H)-thiophenone

3-Tetrahydrothiophenone

Tetrahydrothiophene-3-one

3-Oxo-2,3,4,5-tetrahydrothiophene

4,5-Dihydro-3(2H)thiophenone

FEMA No. 3266

Dihydro-3-(2H)-thiophenone

NSC 241151

0E9MKH53DV

MFCD00005412

NSC-241151

3-Oxothiolane

EINECS 213-698-9

UNII-0E9MKH53DV

3-thiolanone

NSC241151

dihydrothiophen-3-one

tetrahydrothien-3-one

dihydro-thiophen-3-one

tetrahydrothiopen-3-one

tetrahydro-thiophen-3-one

SCHEMBL55376

SCHEMBL6194917

DTXSID9061388

FEMA 3266

3-Oxo-2,4,5-tetrahydrothiophene

AMY23378

BBL027522

STL372727

AKOS000120350

3-Oxo-2,3,4, 5-tetrahydrothiophene

CS-W011310

HY-W010594

MCULE-2059655624

PS-9308

SB11977

4,5-Dihydro-3(2H)-thiophenone, 98%

DIHYDRO-3(2H)THIOPHENONE, 4,5-

D3511

NS00021422

EN300-21375

4,5-DIHYDRO-3(2H)THIOPHENONE [FHFI]

4,5-Dihydro-3(2H)-thiophenone, >=98%, FG

A800092

Q-100017

InChI=1/C4H6OS/c5-4-1-2-6-3-4/h1-3H

Q27236669

Dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one)

F9995-1306

Z104495638

Dihydro-3-(2H)-thiophenone ; 4,5-Dihydro-3(2H)thiophenone ; Dihydrothiophen-3(2H)-one

Dihydro-3-(2H)-thiophenone; 4,5-Dihydro-3(2H)thiophenone; Dihydrothiophen-3(2H)-one

Microorganism:

IUPAC name

thiolan-3-one

SMILES

C1CSCC1=O

Inchi

InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2

Formula

C₄H₆OS

PubChem ID

61252

Molweight

102.16

LogP

0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

heterocyclic compounds thioethers ketones sulfides sulfur compounds

Supernatural-ID

SN0074589

mVOC Specific Details

Boiling Point

Degree	Reference
175 median

MS-Links

MS-MS Spectrum 139224

MS-MS Spectrum 78778

MS-MS Spectrum 78777

MS-MS Spectrum 78779

MS-MS Spectrum 139225

MS-MS Spectrum 139226

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no

2-methylsulfanylacetic Acid

Compound Details

Synonymous names

(Methylthio)acetic acid

2444-37-3

2-(methylthio)acetic acid

2-methylsulfanylacetic acid

Acetic acid, (methylthio)-

2-Methylthioacetic acid

2-(methylsulfanyl)acetic acid

methylsulfenylacetic acid

methylmercaptoacetic acid

UMV7E1UCUX

(Methylmercapto)acetic acid

(Methylsulfanyl)acetic acid

MFCD00075444

NSC-263480

S-Methylthioglycolate

Methylsulfanylacetic acid; NSC 263480; S-Methylthioglycolic acid

UNII-UMV7E1UCUX

Acetic acid,2-(methylthio)-

MitomycinC

MTG

EINECS 219-483-6

NSC 263480

(methylthio) acetic acid

2-(methylthio)aceticacid

methylsulfanyl acetic acid

methylsulfanyl-acetic acid

S-methyl-thioglycolic acid

SCHEMBL44558

(Methylsulfanyl)acetic acid #

(Methylthio)acetic acid, 99%

LCZC1675

METHYLSULFANYLACETIC ACID

S-METHYLTHIOGLYCOLIC ACID

CHEBI:47870

METHYLSULFENYL)ACETIC ACID

DTXSID10179195

2-(METHYLTHIO)ETHANOIC ACID

STR05301

BBL104386

NSC263480

STL558658

AKOS000264309

ACETIC ACID, 2-(METHYLTHIO)-

MCULE-7003418159

.ALPHA.-(METHYLTHIO)ACETIC ACID

CS-0015159

NS00002815

EN300-07879

C03173

F15988

J-015532

Q27104596

Z56960331

F8881-5056

Microorganism:

IUPAC name

2-methylsulfanylacetic acid

SMILES

CSCC(=O)O

Inchi

InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

Formula

C₃H₆O₂S

PubChem ID

75551

Molweight

106.15

LogP

0.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids thioethers carboxylic acids sulfur compounds organic acids sulfides

CHEBI-ID

47870

Supernatural-ID

SN0125149

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Keio_Univ-KO001497

Massbank Spectrum MSBNK-Keio_Univ-KO001498

Massbank Spectrum MSBNK-Keio_Univ-KO001499

Massbank Spectrum MSBNK-Keio_Univ-KO001500

Massbank Spectrum MSBNK-Keio_Univ-KO001501

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas (Umbria, Piedmont)	Gioacchini et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no

3-methylsulfanylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names

3-(Methylthio)propionic acid

646-01-5

3-methylthiopropionate

3-methylthiopropionic acid

3-(Methylthio)propanoic acid

4-Thiapentanoic acid

Propanoic acid, 3-(methylthio)-

3-methylsulfanylpropanoic acid

3-(Methylsulfanyl)propanoic acid

Propanoic acid 3-(methylthio)-

Propionic acid, 3-(methylthio)-

3-Methythiopropionic acid

3-methylthiopropanoic acid

3-methyl-thiopropionic acid

3-(Methythio)propionic acid

C4H8O2S

CHEBI:1438

F523ALI47D

3-Methylsulfanyl-Propionic Acid

3-(Methylmercapto)propionic Acid

3-(methyl-sulfanyl)-propanoic acid

3-(methylsulfanyl)propanoate

MFCD00059635

3-(methylthio)propanoate

UNII-F523ALI47D

3-methylsulfanylpropionic acid

4-Thiapentanoate

EINECS 211-460-9

3-METHYLTHIOPROPIONA

3(methylthio)propanoic acid

3-(Methylthio)propionicacid

SCHEMBL342851

CHEMBL116212

DTXSID70862354

3-(Methylsulfanyl)propanoic acid #

LMFA01130006

s6341

AKOS000202219

CS-6296

3-(METHYLMERCAPTO)PROPANOIC ACID

AS-10364

DA-69853

PD063944

HY-101401

M0811

NS00007379

EN300-16207

C08276

D87669

Q27105456

Z54719251

A8C

Microorganism:

Yes

IUPAC name

3-methylsulfanylpropanoic acid

SMILES

CSCCC(=O)O

Inchi

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

Formula

C₄H₈O₂S

PubChem ID

563

Molweight

120.17

LogP

0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids sulfides thioethers sulfur compounds

CHEBI-ID

1438

Supernatural-ID

SN0040531

mVOC Specific Details

Boiling Point

Degree	Reference
244 median

MS-Links

MS-MS Spectrum 102843

MS-MS Spectrum 168728

MS-MS Spectrum 102844

MS-MS Spectrum 168726

MS-MS Spectrum 102845

MS-MS Spectrum 168727

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Staphylococcus Xylosus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Oenococcus Oeni	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Brevis	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Hilgardii	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Plantarum	n/a	NA	Schulz and Dickschat 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Staphylococcus Xylosus	n/a	n/a	no
Prokaryota	Oenococcus Oeni	n/a	n/a	no
Prokaryota	Lactobacillus Brevis	n/a	n/a	no
Prokaryota	Lactobacillus Hilgardii	n/a	n/a	no
Prokaryota	Lactobacillus Plantarum	n/a	n/a	no

1-thiophen-3-ylethanone

Compound Details

Synonymous names

3-ACETYLTHIOPHENE

1468-83-3

Ethanone, 1-(3-thienyl)-

1-(thiophen-3-yl)ethan-1-one

Methyl 3-thienyl ketone

1-(thiophen-3-yl)ethanone

1-thiophen-3-ylethanone

1-(3-Thienyl)ethanone

3-acetyl-thiophene

Ketone, methyl 3-thienyl

1-thien-3-ylethanone

XB5SQX2RBW

MFCD00005468

3-Acetyl thiophene

Methyl-3-thienyl ketone

3-Acetothienone

3-Acetylthiopene

EINECS 215-996-4

UNII-XB5SQX2RBW

3-Acetylthiophene, 98%

1-(3-Thienyl)-Ethanone

1-thiophen-3-yl-ethanone

1-(3-Thienyl)ethanone #

SCHEMBL10425

1-(3-thienyl)-1-ethanone

BIDD:GT0041

1-(3-Thienyl)ethanone, 9CI

3-THIENYL METHYL KETONE

RNIDWJDZNNVFDY-UHFFFAOYSA-

DTXSID10163498

CHEBI:179840

GEO-00043

STK503657

AKOS005171624

AC-4928

AM84424

CS-W007361

HY-W007361

MCULE-3092440506

PB17033

PS-5487

SY009376

DB-022174

A1006

NS00024811

EN300-60615

A904927

AI-942/40192066

Q-200397

W-108121

F0001-0524

Z513734012

InChI=1/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

Microorganism:

Yes

IUPAC name

1-thiophen-3-ylethanone

SMILES

CC(=O)C1=CSC=C1

Inchi

InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

Formula

C₆H₆OS

PubChem ID

15116

Molweight

126.18

LogP

1.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic ketones thioethers heterocyclic compounds aromatic compounds ketones

CHEBI-ID

179840

Supernatural-ID

SN0330087

mVOC Specific Details

Boiling Point

Degree	Reference
210 median

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptococcus Pneumoniae	NA	NA	Kaeslin et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptococcus Pneumoniae	BHI	SESI-MS	no

1-(3,5-dimethylfuran-2-yl)ethanone

Compound Details

Synonymous names

1-(3,5-dimethylfuran-2-yl)ethanone

22940-86-9

2-Acetyl-3,5-dimethylfuran

1-(3,5-Dimethyl-2-furyl)ethanone

ethanone, 1-(3,5-dimethyl-2-furanyl)-

FEMA No. 4071

1-(3,5-dimethylfuran-2-yl)ethan-1-one

1MFL8Z7ZBB

Ketone, 3,5-dimethyl-2-furyl methyl

3,5-Dimethyl-2-furyl methyl ketone

MFCD00052576

UNII-1MFL8Z7ZBB

2-Acetyl-3,5-dimethyl furan

SCHEMBL9590560

SQWQZVDNBPEROH-UHFFFAOYSA-

DTXSID20177485

CHEBI:179264

1-(3,5-dimethyluran-2-yl)ethanone

AKOS006274859

CS-W021212

DS-5327

MCULE-3602976725

SB61064

1-(3,5-Dimethyl-2-furyl)ethanone #

2-ACETYL-3,5-DIMETHYLFURAN [FHFI]

DB-336684

NS00021880

1-(3 pound not5-Dimethylfuran-2-yl)ethanone

C74181

EN300-325194

A878377

Q27252610

InChI=1/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

Microorganism:

Yes

IUPAC name

1-(3,5-dimethylfuran-2-yl)ethanone

SMILES

CC1=CC(=C(O1)C(=O)C)C

Inchi

InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

Formula

C₈H₁₀O₂

PubChem ID

579675

Molweight

138.16

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic ketones thioethers furan derivatives heterocyclic compounds aromatic compounds ketones

CHEBI-ID

179264

Supernatural-ID

SN0352956

mVOC Specific Details

Boiling Point

Degree	Reference
195 median

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

2-ethyl-3-methylsulfanylpyrazine

Compound Details

Synonymous names

2-Ethyl-3-(methylthio)pyrazine

72987-62-3

2-(Methylthio)-3-ethylpyrazine

2-Ethyl-3-methylthiopyrazine

3-ethyl-2-methylthiopyrazine

Pyrazine, 2-ethyl-3-(methylthio)-

2-ethyl-3-methylsulfanylpyrazine

2-Ethyl-3-(methylsulfanyl)pyrazine

D7F04498AY

UNII-D7F04498AY

EINECS 277-191-4

SCHEMBL301725

2-ethyl-3-methylthio pyrazine

2-methylthio-3-ethyl pyrazine

3-ethyl-2-(methylthio)pyrazine

DTXSID7072701

FEMA NO. 4631

Pyrazine, 3-ethyl-2-(methylthio)

2-Ethyl-3-methylthiopyrazine, 97%

MFCD00038027

2-Ethyl-3-(methylsulfanyl)pyrazine #

AKOS006343700

FS-1048

MCULE-3815980224

DB-055708

CS-0455335

E0719

NS00022732

D90558

A837688

W-104470

Q27276209

Microorganism:

Yes

IUPAC name

2-ethyl-3-methylsulfanylpyrazine

SMILES

CCC1=NC=CN=C1SC

Inchi

InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3

Formula

C₇H₁₀N₂S

PubChem ID

175366

Molweight

154.24

LogP

2.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds heterocyclic compounds pyrazines thioethers aromatic compounds nitrogen compounds

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no

3,4-dimethylthiophene

Compound Details

Synonymous names

3,4-Dimethylthiophene

632-15-5

Thiophene, 3,4-dimethyl-

3,4-dimethyl-thiophene

MFCD01764731

96Q084Q43E

UNII-96Q084Q43E

SCHEMBL129408

3 pound not4-Dimethylthiophene

FEMA NO. 4645

CHEBI:89511

DTXSID40212549

AMY10944

GEO-01227

AKOS006229686

CS-W005271

AS-47616

SY100626

DB-024759

DB-193555

A8719

NS00121690

EN300-86409

F14672

Q27161705

Methyl-5-deoxy-2,3-O Cisopropylidene-|A-D-ribofuranoside

Microorganism:

IUPAC name

3,4-dimethylthiophene

SMILES

CC1=CSC=C1C

Inchi

InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3

Formula

C₆H₈S

PubChem ID

79089

Molweight

112.19

LogP

2.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds heterocyclic compounds thioethers aromatic compounds

CHEBI-ID

89511

Supernatural-ID

SN0112081

mVOC Specific Details

Boiling Point

Degree	Reference
144 median

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes

3-methylsulfanylpropan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Methionol

505-10-2

3-methylthiopropanol

3-(Methylthio)-1-propanol

3-(METHYLTHIO)PROPANOL

3-(methylthio)propan-1-ol

3-Hydroxypropyl methyl sulfide

1-Propanol, 3-(methylthio)-

3-Methylmercapto-1-propanol

3-(methylsulfanyl)propan-1-ol

3-methylsulfanylpropan-1-ol

3-Methylthio-1-propanol

gamma-Methylmercaptopropyl alcohol

3-(Methylsulfanyl)-1-propanol

3-(Methylthio)propyl alcohol

NSC 2859

Methyl 3-hydroxypropylsulfide

methylmercaptopropanol

FEMA No. 3415

gamma-Hydroxypropyl methyl sulfide

.gamma.-Methylmercaptopropyl alcohol

3-Methylthiopropyl alcohol

3-(Methylsulfanyl)propanol

3-methylsulfanyl-1-propanol

3-methylsulfanyl-propan-1-ol

3-Methylmercaptopropyl Alcohol

H1E1U441XX

CHEBI:49019

NSC-2859

MFCD00036560

4-Thiapentan-1-ol

3-Hydroxypropyl methyl sulfide; 3-Methylmercapto-1-propanol; 4-Thiapentan-1-ol

3-Methyl thiopropaol

UNII-H1E1U441XX

EINECS 208-004-6

AI3-17420

3-(methylthio)propane-1-ol

C4H10OS

SCHEMBL101773

3-(Methylmercapto)propan-1-ol

CHEMBL332887

DTXSID7060128

FEMA 3415

NSC2859

3-(Methylsulfanyl)-1-propanol #

3-(Methylthio)-1-propanol, 98%

AKOS005255124

3-(Methylsulfanyl)propanol (methionol)

3-(METHYLTHIO)PROPANOL [FHFI]

SB17653

AS-59057

3-(Methylthio)-1-propanol, >=98%, FG

DB-003422

CS-0015993

M0735

NS00022250

laquo gammaRaquo -methylmercaptopropyl alcohol

EN300-112112

A828145

J-640445

J-800459

Q-100564

Q11343729

InChI=1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H

Microorganism:

Yes

IUPAC name

3-methylsulfanylpropan-1-ol

SMILES

CSCCCO

Inchi

InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

Formula

C₄H₁₀OS

PubChem ID

10448

Molweight

106.19

LogP

0.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols sulfides thioethers sulfur compounds

CHEBI-ID

49019

Supernatural-ID

SN0060034

mVOC Specific Details

Boiling Point

Degree	Reference
89 median

MS-Links

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008746

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Candida Albicans	NA	NA	Fitzgerald et al. 2022
Eukaryota	Candida Parapsilosis	NA	NA	Fitzgerald et al. 2022
Prokaryota	Oenococcus Oeni	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Brevis	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Hilgardii	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Plantarum	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Alcaligenes Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Bacillus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Citrobacter Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Enterobacter Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Klebsiella Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Casei	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactobacillus Plantarum	n/a	NA	Tracey and Britz 1989
Prokaryota	Pediococcus Damnosus	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Cremoris	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Dextranicum	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactococcus Lactis	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Mesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Paramesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Oenococcus Oeni	n/a	NA	Tracey and Britz 1989
Eukaryota	Tuber Melanosporum		NA	Splivallo et al. 2007
Eukaryota	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Metschnikowia Lopburiensis	NA	NA	Ljunggren et al. 2019
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Ge et al. 2021
Prokaryota	Serratia Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Almeida et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Zhao et al. 2022
Eukaryota	Saturnispora Diversa	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Candida Albicans	YPD	SPME/GC-MS	no
Eukaryota	Candida Albicans	TSB	SPME/GC-MS	no
Eukaryota	Candida Parapsilosis	YPD	SPME/GC-MS	no
Prokaryota	Oenococcus Oeni	n/a	n/a	no
Prokaryota	Lactobacillus Brevis	n/a	n/a	no
Prokaryota	Lactobacillus Hilgardii	n/a	n/a	no
Prokaryota	Lactobacillus Plantarum	n/a	n/a	no
Prokaryota	Alcaligenes Sp.	n/a	n/a	no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Citrobacter Sp.	n/a	n/a	no
Prokaryota	Enterobacter Sp.	n/a	n/a	no
Prokaryota	Klebsiella Sp.	n/a	n/a	no
Prokaryota	Lactobacillus Casei	n/a	n/a	no
Prokaryota	Pediococcus Damnosus	n/a	n/a	no
Prokaryota	Leuconostoc Cremoris	n/a	n/a	no
Prokaryota	Leuconostoc Dextranicum	n/a	n/a	no
Prokaryota	Lactococcus Lactis	n/a	n/a	no
Prokaryota	Leuconostoc Mesenteroides	n/a	n/a	no
Prokaryota	Leuconostoc Paramesenteroides	n/a	n/a	no
Eukaryota	Tuber Melanosporum			no
Eukaryota	Tuber Borchii	None	None	yes
Eukaryota	Tuber Melanosporum	None	None	yes
Eukaryota	Metschnikowia Lopburiensis	liquid YPD medium	GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	grape juice	LC-15C HPLC	no
Prokaryota	Serratia Sp.	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
Prokaryota	Enterobacter Sp.	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
Eukaryota	Saccharomyces Cerevisiae	synthetic grape juice	HS-SPME	no
Eukaryota	Saturnispora Diversa	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no

3-methylsulfanylpropyl Acetate

Compound Details

Synonymous names

3-(Methylthio)propyl acetate

16630-55-0

3-Methylthiopropyl acetate

3-methylsulfanylpropyl acetate

3-(methylsulfanyl)propyl acetate

1-Propanol, 3-(methylthio)-, acetate

3-(Methylthio)propylacetate

1-Propanol, 3-(methylthio)-, 1-acetate

IGN6YR3CJE

Acetic Acid 3-(Methylthio)propyl Ester

3-Mehtylthio propyl acetate

UNII-IGN6YR3CJE

EINECS 240-679-2

SCHEMBL3505159

FEMA NO. 3883

CHEBI:87281

FEMA 3883

DTXSID90168087

MFCD00053113

3-ACETOXYPROPYL METHYL SULFIDE

AKOS006271814

AS-15965

3-(METHYLTHIO)PROPYL ACETATE [FHFI]

CS-0138138

M2386

NS00021734

D91595

A810713

J-640423

J-800452

Q27159486

Microorganism:

Yes

IUPAC name

3-methylsulfanylpropyl acetate

SMILES

CC(=O)OCCCSC

Inchi

InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3

Formula

C₆H₁₂O₂S

PubChem ID

85519

Molweight

148.23

LogP

1.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds sulfides thioethers esters

CHEBI-ID

87281

Supernatural-ID

SN0212233

mVOC Specific Details

Boiling Point

Degree	Reference
201 median

Species emitting the compound

Kingdom	Species	Origin/Habitat	Reference
Prokaryota	Staphylococcus Equorum	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	Toral et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no

2-propylsulfanylethanol

Compound Details

Synonymous names

2-(Propylthio)ethanol

22812-90-4

2-(N-Propylthio)Ethanol

2-Hydroxyethyl propyl sulfide

2-propylsulfanylethanol

2-(Propylsulfanyl)ethanol

2-Hydroxyethyl n-propyl sulfide

W1DWO9ND9C

Ethanol, 2-(propylthio)-

NSC-84225

EINECS 245-241-4

2-propylsulanylethanol

UNII-W1DWO9ND9C

2-(Propylthio)ethan-1-ol

2-(Propylsulfanyl)ethanol #

SCHEMBL178530

2-(propylsulfanyl)ethan-1-ol

DTXSID00177367

CHEBI:167078

NSC84225

.beta.-Hydroxyethyl-n-propyl sulfide

CCG-40481

MFCD00014041

NSC 84225

AKOS009075549

MCULE-8371796663

DB-045998

CS-0358874

NS00027268

P0734

D92003

Q27452742

Microorganism:

IUPAC name

2-propylsulfanylethanol

SMILES

CCCSCCO

Inchi

InChI=1S/C5H12OS/c1-2-4-7-5-3-6/h6H,2-5H2,1H3

Formula

C₅H₁₂OS

PubChem ID

89850

Molweight

120.22

LogP

1.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols sulfides thioethers sulfur compounds

CHEBI-ID

167078

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas ( Piedmont)	Gioacchini et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no

N-[2-(furan-2-yl)ethyl]thiophene-2-carboxamide

Compound Details

Synonymous names

N-[2-(furan-2-yl)ethyl]thiophene-2-carboxamide

IUVDTSFQJOFWAJ-UHFFFAOYSA-N

STK736508

AKOS001403176

MCULE-6021741822

N-[2-(2-furyl)ethyl]thiophene-2-carboxamide

2-Thiophenecarboxamide, N-[2-(2-furanyl)ethyl]-

Z32866046

Microorganism:

Yes

IUPAC name

N-[2-(furan-2-yl)ethyl]thiophene-2-carboxamide

SMILES

C1=COC(=C1)CCNC(=O)C2=CC=CS2

Inchi

InChI=1S/C11H11NO2S/c13-11(10-4-2-8-15-10)12-6-5-9-3-1-7-14-9/h1-4,7-8H,5-6H2,(H,12,13)

Formula

C₁₁H₁₁NO₂S

PubChem ID

5305681

Molweight

221.28

LogP

2.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

amides heterocyclic compounds ethers sulfur compounds nitrogen compounds thioethers amines aromatic compounds furan derivatives

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

2-benzothiophene

Compound Details

Synonymous names

Benzo[c]thiophene

2-Benzothiophene

270-82-6

Benzo(c)thiophene

isobenzothiophene

P5T9LN69TC

isothianaphthene

CHEBI:36953

2-Benzothiophene #

UNII-P5T9LN69TC

2-THIA-2H-INDENE

SCHEMBL51694

2-THIA-2H-ISOINDENE

DTXSID00181489

LYTMVABTDYMBQK-UHFFFAOYSA-N

DB-083583

Q4117655

Microorganism:

IUPAC name

2-benzothiophene

SMILES

C1=CC2=CSC=C2C=C1

Inchi

InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H

Formula

C₈H₆S

PubChem ID

136081

Molweight

134.2

LogP

2.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids sulfur compounds thioethers aromatic compounds

CHEBI-ID

36953

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no

Thieno[3,2-b]thiophene

Compound Details

Synonymous names

Thieno[3,2-b]thiophene

251-41-2

1,4-Dithiapentalene

Thieno(3,2-b)thiophene

thienothiophene

MFCD00179479

1,4-Thiophthene

Thiophthen

C6H4S2

Thieno[3,2-b]-thiophene

SCHEMBL29149

YSWG277

DTXSID80179783

Thieno[3,2-b]thiophene, 95%

CS-D1729

BBL103365

STL557175

AKOS008901312

AS-2015

SB66636

AC-22785

HY-34607

SY019859

DB-024762

AM20090288

T2513

EN300-115621

AI-942/25034154

W-206930

Q27461625

94479-77-3

J1Z

Microorganism:

Yes

IUPAC name

thieno[3,2-b]thiophene

SMILES

C1=CSC2=C1SC=C2

Inchi

InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H

Formula

C₆H₄S₂

PubChem ID

136063

Molweight

140.2

LogP

2.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds heterocyclic compounds thioethers aromatic compounds

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

2-ethylthiophene

Mass-Spectra

Compound Details

Synonymous names

2-ETHYLTHIOPHENE

872-55-9

Thiophene, 2-ethyl-

o-Ethylthiophene

2-ethyl-thiophene

ETHYLTHIOPHENE

MFCD00005461

E5616Q8745

UNII-E5616Q8745

EINECS 212-830-2

2-Ethylthiophene, 97%

SCHEMBL91161

DTXSID90862452

2-Ethylthiophene, analytical standard

AKOS005257557

CS-W013654

MEt 2-Cl-4-mEtpyrimidine-6-carboxylate

AC-16553

SY048489

DB-056989

AM20110253

E0380

NS00042593

EN300-21167

D90498

J-509337

J-640134

J-800138

Q27276886

F0001-2170

Microorganism:

Yes

IUPAC name

2-ethylthiophene

SMILES

CCC1=CC=CS1

Inchi

InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

Formula

C₆H₈S

PubChem ID

13388

Molweight

112.19

LogP

2.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds thioethers aromatic compounds

Supernatural-ID

SN0161483

mVOC Specific Details

Boiling Point

Degree	Reference
133 median

MS-Links

MS-MS Spectrum 115898

MS-MS Spectrum 59700

MS-MS Spectrum 115896

MS-MS Spectrum 59702

MS-MS Spectrum 115897

MS-MS Spectrum 59701

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007774

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

Results for: chemical Classification: thioethers

Thiirane

Compound Details

mVOC Specific Details

4-methylsulfanylbenzenethiol

Compound Details

mVOC Specific Details

3,5-dimethyl-1,2,4-trithiolane

Compound Details

mVOC Specific Details

1,2,4-trithiolane

Compound Details

mVOC Specific Details

4-methyl-2,3-dihydrothiophene

Compound Details

mVOC Specific Details

2-methylthiolan-3-one

Compound Details

mVOC Specific Details

Thiolan-3-one

Compound Details

mVOC Specific Details

2-methylsulfanylacetic Acid

Compound Details

mVOC Specific Details

3-methylsulfanylpropanoic Acid

Compound Details

mVOC Specific Details

1-thiophen-3-ylethanone

Compound Details

mVOC Specific Details

1-(3,5-dimethylfuran-2-yl)ethanone

Compound Details

mVOC Specific Details

2-ethyl-3-methylsulfanylpyrazine

Compound Details

mVOC Specific Details

3,4-dimethylthiophene

Compound Details

mVOC Specific Details

3-methylsulfanylpropan-1-ol

Compound Details

mVOC Specific Details

3-methylsulfanylpropyl Acetate

Compound Details

mVOC Specific Details

2-propylsulfanylethanol

Compound Details

mVOC Specific Details

N-[2-(furan-2-yl)ethyl]thiophene-2-carboxamide

Compound Details

mVOC Specific Details

2-benzothiophene

Compound Details

mVOC Specific Details

Thieno[3,2-b]thiophene

Compound Details

mVOC Specific Details

2-ethylthiophene

Compound Details

mVOC Specific Details

Results for:
chemical Classification: thioethers