Results for:
chemical Classification: thioesters

O-methyl Ethanethioate

Compound Details

Synonymous names	Methyl thioacetate O-methyl ethanethioate CH3C(S)OCH3 21119-13-1 CH3C(=S)OCH3 thioacetic acid methyl ester CHEBI:51281 DTXSID10334161 Q27122504
Microorganism:	Yes
IUPAC name	O-methyl ethanethioate
SMILES	CC(=S)OC
Inchi	InChI=1S/C3H6OS/c1-3(5)4-2/h1-2H3
Formula	C3H6OS
PubChem ID	519840
Molweight	90.15
LogP	0.7
Atoms	5
Bonds	1
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	thioesters sulfur compounds
CHEBI-ID	51280

mVOC Specific Details

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Pseudomonas Aeruginosa NA NA Davis et al. 2020 Eukaryota Fusarium Oxysporum onion Wang et al. 2018 Eukaryota Fusarium Proliferatum onion Wang et al. 2018 Prokaryota Burkholderia Pyrrocinia Rhizosphere soil samples from roots of maize (Zea mays L.) grown in Gongju, South Korea Luo et al. 2022 Prokaryota Chryseobacterium Sp. na na Tyc et al. 2015 Prokaryota Janthinobacterium Sp. na na Tyc et al. 2015

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Pseudomonas Aeruginosa LB broth SPME/GCxGC-MS no Eukaryota Fusarium Oxysporum Liquid onion extract medium (LOM) SPME, GC-MS yes Eukaryota Fusarium Proliferatum Liquid onion extract medium (LOM) SPME, GC-MS yes Prokaryota Burkholderia Pyrrocinia NA media SPME/GC-MS yes Prokaryota Chryseobacterium Sp. Tryptic soy broth agar GC/MS-Q-TOF no Prokaryota Janthinobacterium Sp. Tryptic soy broth agar GC/MS-Q-TOF no

Bis(methylsulfanyl)methanone

Mass-Spectra

Compound Details

Synonymous names	S,S'-Dimethyl dithiocarbonate 868-84-8 bis(methylsulfanyl)methanone S,S-Dimethyl dithiocarbonate S,S-dimethyl carbonodithioate s,s-dimethyldithiocarbonate Dithiocarbonicaciddiethylester Dithiocarbonic Acid S,S'-Dimethyl Ester Carbonodithioic acid, S,S-dimethyl ester CHEMBL4796378 NSC-227849 Carbonodithioic acid S,S-dimethyl ester methylthio ketone starbld0016678 Carbonic acid, dithio-, S,S-dimethyl ester EC 617-931-9 3VA2L63KTH SCHEMBL41116 S,S inverted exclamation marka-Dimethyl dithiocarbonate IUXMJLLWUTWQFX-UHFFFAOYSA- DTXSID20310491 Carbonic acid, S,S-dimethyl ester BDBM50549991 Carbonodithioic acid,S-dimethyl ester MFCD00144163 NSC227849 S,S'-Dimethyl dithiocarbonate, 97% AKOS015852527 NSC 227849 AS-61825 D2114 NS00003880 D89996 A841870 InChI=1/C3H6OS2/c1-5-3(4)6-2/h1-2H3
Microorganism:	Yes
IUPAC name	bis(methylsulfanyl)methanone
SMILES	CSC(=O)SC
Inchi	InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3
Formula	C3H6OS2
PubChem ID	313474
Molweight	122.21
LogP	1.6
Atoms	6
Bonds	2
H-bond Acceptor	3
H-bond Donor	0
Chemical Classification	thioesters sulfur compounds

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Pseudomonas Fluorescens 0 Medicago spp. plant rhizospheres Hernández-León et al. 2015 Eukaryota Tuber Magnatum n/a Italian geographical areas ( Piedmont, Emilia Romagna, Border region area between Emilia Romagna and Marche) Gioacchini et al. 2008
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Pseudomonas Fluorescens Nutrient Agar SPME-GC-MS no Eukaryota Tuber Magnatum n/a microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS) no

S-methyl Ethanethioate

Compound Details

Synonymous names	S-Methyl thioacetate 1534-08-3 S-Methyl ethanethioate Ethanethioic acid, S-methyl ester Methylthioacetate Methanethiol acetate Thioacetic acid S-methyl ester S-METHYLTHIOACETATE Methyl thiolacetate methyl ethanethioate CH3C(O)SCH3 Acetic acid, thio-, S-methyl ester PF2D4MWX79 1-(methylsulfanyl)ethan-1-one Ethanethioic acid, methyl ester UNII-PF2D4MWX79 AcSMe EINECS 216-252-1 S-Methyl ethanethioate # S-METHYLTHIOACETIC ACID DTXSID3073264 FEMA NO. 3876 CHEBI:51280 FEMA 3876 S-Methyl thioacetate, AldrichCPR S-METHYL THIOACETATE [FHFI] MFCD00014989 AKOS006229807 CS-0154991 M2286 NS00021690 S-Methyl thioacetate, natural, >=96%, FG D82067 InChI=1/C3H6OS/c1-3(4)5-2/h1-2H EN300-7016730 Q-100182 Q27104783
Microorganism:	Yes
IUPAC name	S-methyl ethanethioate
SMILES	CC(=O)SC
Inchi	InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
Formula	C3H6OS
PubChem ID	73750
Molweight	90.15
LogP	0.7
Atoms	5
Bonds	1
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	thioesters sulfur compounds
CHEBI-ID	51280
Supernatural-ID	SN0260357

mVOC Specific Details

Boiling Point	Degree Reference 95 median
MS-Links	MS-MS Spectrum 132934 MS-MS Spectrum 132935 MS-MS Spectrum 132933 MS-MS Spectrum 73704 MS-MS Spectrum 73705 MS-MS Spectrum 73706

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Stenotrophomonas Rhizophila NA NA Shestivska et al. 2015 Prokaryota Stenotrophomonas Maltophilia NA NA Shestivska et al. 2015 Eukaryota Candida Albicans NA NA Fitzgerald et al. 2022 Prokaryota Escherichia Coli NA NA Fitzgerald et al. 2021 Prokaryota Pseudomonas Aeruginosa NA NA Fitzgerald et al. 2021 Prokaryota Staphylococcus Aureus NA NA Fitzgerald et al. 2021 Prokaryota Pseudomonas Aeruginosa NA NA Bean et al. 2012 Prokaryota Pseudomonas Aeruginosa NA NA Neerincx et al. 2016 Prokaryota Enterobacter Cloacae NA Lawal et al. 2018 Prokaryota Pseudomonas Fluorescens 0 Medicago spp. plant rhizospheres Hernández-León et al. 2015 Prokaryota Pseudomonas Sp. antifungal activity against Thielaviopsis ethacetica mycelial growth Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil Freitas et al. 2022 Prokaryota Ralstonia Solanacearum na na Spraker et al. 2014 Prokaryota Streptomyces Albidoflavus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Rishiriensis n/a NA Schöller et al. 2002 Prokaryota Streptomyces Albus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Coelicolor n/a NA Schöller et al. 2002 Prokaryota Streptomyces Diastatochromogenes n/a NA Schöller et al. 2002 Prokaryota Streptomyces Griseus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Hirsutus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Thermoviolaceus n/a NA Schöller et al. 2002 Prokaryota Pseudomonas Chlororaphis na Rhizosphere of maize, Kiev region, Ukraine Popova et al. 2014 Prokaryota Clostridium Difficile outbreak 2006 UK Rees et al. 2016 Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Sp. n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Albidoflavus n/a NA Schulz and Dickschat 2007 Prokaryota Collimonas Fungivorans n/a NA Garbeva et al. 2014 Prokaryota Thermoactinomyces Vulgaris na soil Wilkins 1996 Prokaryota Streptomyces Griseus na soil Wilkins 1996 Prokaryota Streptomyces Sp. na breathing zone of a waste collection worker Wilkins 1996 Prokaryota Serratia Plymuthica na maize rhizosphere, Netherlands Garbeva et al. 2014 Prokaryota Collimonas Pratensis na rhizosphere of Marram grass in sandy dune soils, Netherlands Garbeva et al. 2014 Prokaryota Clostridium Difficile na stool specimens, from patients infected with clostridium difficile Kuppusami et al. 2015 Prokaryota Achromobacter Sp. NA NA Almeida et al. 2022 Prokaryota Peribacillus Sp. NA NA Toral et al. 2021 Prokaryota Psychrobacillus Vulpis NA NA Toral et al. 2021

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Stenotrophomonas Rhizophila MHB SIFT-MS no Prokaryota Stenotrophomonas Maltophilia MHB SIFT-MS no Eukaryota Candida Albicans TSB SPME/GC-MS no Eukaryota Candida Albicans YPD SPME/GC-MS no Prokaryota Escherichia Coli LB SPME/GC-MS no Prokaryota Escherichia Coli BHI SPME/GC-MS no Prokaryota Escherichia Coli TSB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa BHI SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa LB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa TSB SPME/GC-MS no Prokaryota Staphylococcus Aureus BHI SPME/GC-MS no Prokaryota Staphylococcus Aureus TSB SPME/GC-MS no Prokaryota Staphylococcus Aureus LB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa lysogeny broth SPME/GCxGC-MS no Prokaryota Pseudomonas Aeruginosa Brain Heart Infusion TD/GC-MS no Prokaryota Enterobacter Cloacae Levine EMB agar (LEA) (Fluka Analytical, UK) GC-MS no Prokaryota Pseudomonas Fluorescens Nutrient Agar SPME-GC-MS no Prokaryota Pseudomonas Sp. LB media HS-SPME/GC-MS no Prokaryota Pseudomonas Sp. LB media, DYGS media HS-SPME/GC-MS no Prokaryota Ralstonia Solanacearum Casamino Acid Peptone Glucose agar SPME-GC/MS no Prokaryota Streptomyces Albidoflavus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Rishiriensis Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Albus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Coelicolor Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Diastatochromogenes Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Griseus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Hirsutus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Thermoviolaceus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Griseus n/a n/a no Prokaryota Pseudomonas Chlororaphis LB medium SPME-GC/MS no Prokaryota Clostridium Difficile brain heart infusion GCxGC-TOF-MS yes Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no Prokaryota Streptomyces Sp. n/a n/a no Prokaryota Streptomyces Albidoflavus n/a n/a no Prokaryota Collimonas Fungivorans Headspace trapping/GC-MS no Prokaryota Thermoactinomyces Vulgaris Nutrient agar CM3 GC/MS no Prokaryota Streptomyces Griseus Nutrient agar CM3 GC/MS no Prokaryota Streptomyces Sp. Nutrient agar CM3 + 50mg/l actidione GC/MS no Prokaryota Serratia Plymuthica sand containing artificial root exudates GC/MS no Prokaryota Collimonas Pratensis sand containing artificial root exudates GC/MS no Prokaryota Clostridium Difficile brain heart infusion agar with 7% horse blood PTR-ToF-MS no Prokaryota Achromobacter 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 Peribacillus Sp. tryptic soy agar (TSA, Panreac Applichem) medium HS-SPME-GC/MS no Prokaryota Psychrobacillus Vulpis MOLP HS-SPME-GC/MS no Prokaryota Psychrobacillus Vulpis 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

S-methyl 2-phenylethanethioate

Compound Details

Synonymous names	S-Methyl phenylethanethioate Benzeneethanethioic acid, S-methyl ester Methyl phenylthiolacetate S-Methyl phenylethanethioate # SCHEMBL7324963 JZYDYNRKODRXIC-UHFFFAOYSA-N 2-phenyl-ethanethioic acid S-methyl ester Acetic acid, phenylthio-, S-methyl ester
Microorganism:	Yes
IUPAC name	S-methyl 2-phenylethanethioate
SMILES	CSC(=O)CC1=CC=CC=C1
Inchi	InChI=1S/C9H10OS/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Formula	C9H10OS
PubChem ID	562991
Molweight	166.24
LogP	2.3
Atoms	11
Bonds	3
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	benzenoids sulfur compounds thioesters aromatic compounds

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Bacillus Sp. antifungal activity against Fusarium solani Rhizosphere soil of avocado Guevara-Avendaño et al. 2019
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Bacillus Sp. LB agar SPME-GC-MS no

S-methyl Benzenecarbothioate

Mass-Spectra

Compound Details

Synonymous names	S-Methyl benzenecarbothioate (S)-Methyl thiobenzoate S-Methyl thiobenzoate 5925-68-8 S-methyl benzothioate S-Ethyl benzothioate Thiobenzoic acid S-methyl ester Benzenecarbothioic acid, S-methyl ester methyl thiobenzoate Benzoic acid, thio-, S-methyl ester TV2YT5FVUQ UNII-TV2YT5FVUQ EINECS 227-656-2 S-methylbenzothioate thiobenzoic acid methyl ester METHANETHIOL, BENZOATE SCHEMBL812709 S-Methyl benzenecarbothioate # thiobenzoic acid methylthioester FEMA NO. 3857 DTXSID20207978 CHEBI:169501 S-METHYL BENZOTHIOATE [FHFI] AKOS024340621 MCULE-9793142271 (METHYLSULFANYL)(PHENYL)METHANONE NS00022458 Q27290409
Microorganism:	Yes
IUPAC name	S-methyl benzenecarbothioate
SMILES	CSC(=O)C1=CC=CC=C1
Inchi	InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Formula	C8H8OS
PubChem ID	80024
Molweight	152.22
LogP	2.3
Atoms	10
Bonds	2
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	benzenoids sulfur compounds thioesters aromatic compounds
CHEBI-ID	169501
Supernatural-ID	SN0332778

mVOC Specific Details

Boiling Point	Degree Reference 121 median
MS-Links	MS-MS Spectrum 146815 MS-MS Spectrum 84859 MS-MS Spectrum 146814 MS-MS Spectrum 146816 MS-MS Spectrum 84858 MS-MS Spectrum 84860

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Proteus Mirabilis NA NA Jünger et al. 2012 Prokaryota Streptomyces Caviscabies n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Sp. n/a NA Dickschat et al. 2005_2
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Proteus Mirabilis Columbia sheep blood TD/GC-MS and MCC-IMS no Prokaryota Streptomyces Caviscabies n/a n/a no Prokaryota Streptomyces Sp. n/a n/a no

5-methyldithiol-3-one

Compound Details

Synonymous names	3620-08-4 5-Methyl-1,2-dithiol-3-one 5-methyl-1,2-dithiolen-3-one DTXSID60878722 HKJJSYSMGYOWKY-UHFFFAOYSA-N 3H-1,2-Dithiol-3-one, 5-methyl- 5-Methyl-3H-1,2-dithiol-3-one #
Microorganism:	No
IUPAC name	5-methyldithiol-3-one
SMILES	CC1=CC(=O)SS1
Inchi	InChI=1S/C4H4OS2/c1-3-2-4(5)7-6-3/h2H,1H3
Formula	C4H4OS2
PubChem ID	583267
Molweight	132.2
LogP	0.9
Atoms	7
Bonds	0
H-bond Acceptor	3
H-bond Donor	0
Chemical Classification	heterocyclic compounds thioesters sulfur compounds

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Eukaryota Tuber Borchii T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
Method	Kingdom Species Growth Medium Applied Method Verification Eukaryota Tuber Borchii yes

S-amino Benzenecarbothioate

Compound Details

Synonymous names	S-benzoylthiohydroxylamine S-amino benzenecarbothioate S-[Benzoyl]sulfenamide S-Benzoyl(thiohydroxylamine) thiobenzoic acid S-amino ester SCHEMBL2101715 [(Aminosulfanyl)carbonyl]benzene NEQRDYYMIIIVPW-UHFFFAOYSA- [(Aminosulfanyl)carbonyl]benzene # InChI=1/C7H7NOS/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,8H2
Microorganism:	Yes
IUPAC name	S-amino benzenecarbothioate
SMILES	C1=CC=C(C=C1)C(=O)SN
Inchi	InChI=1S/C7H7NOS/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,8H2
Formula	C7H7NOS
PubChem ID	569822
Molweight	153.2
LogP	1.2
Atoms	10
Bonds	2
H-bond Acceptor	3
H-bond Donor	1
Chemical Classification	amines sulfur compounds nitrogen compounds thioesters

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

S-methyl Butanethioate

Mass-Spectra

Compound Details

Synonymous names	Methyl thiobutyrate 2432-51-1 S-Methyl butanethioate S-Methyl thiobutyrate BUTANETHIOIC ACID, S-METHYL ESTER s-Methyl thiobutanoate Methanethiol butyrate Methyl thiolbutyrate Butyric acid, thio-, S-methyl ester Methanethiol n-butyrate FEMA No. 3310 Methyl thiobutanoate Methane n-thiolbutyrate 2P1E432MYZ Thiobutyric Acid S-Methyl Ester Methyl thiobutyrate (natural) EINECS 219-407-1 UNII-2P1E432MYZ 1-(methylsulfanyl)butan-1-one S-Methyl butanethioate # S-Methyl thiobutanoate, 98% SCHEMBL722981 DTXSID5047669 CHEBI:89255 FEMA 3310 METHYL THIOBUTYRATE [FCC] METHYL THIOBUTYRATE [FHFI] Methyl thiobutyrate, >=97%, FG MFCD00009872 AKOS015950859 Methyl thiobutyrate, natural, 98%, FG LS-13066 DB-046399 CS-0323899 M1818 NS00021916 D91533 J-800454 Q-100312 Q27161441
Microorganism:	Yes
IUPAC name	S-methyl butanethioate
SMILES	CCCC(=O)SC
Inchi	InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
Formula	C5H10OS
PubChem ID	62444
Molweight	118.2
LogP	1.5
Atoms	7
Bonds	3
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters
CHEBI-ID	89255
Supernatural-ID	SN0113415

mVOC Specific Details

Boiling Point	Degree Reference 142 median
MS-Links	MS-MS Spectrum 138249 MS-MS Spectrum 138251 MS-MS Spectrum 78002 MS-MS Spectrum 138250 MS-MS Spectrum 78000 MS-MS Spectrum 78001

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Streptomyces Griseus NA Riu et al. 2022 Prokaryota Clostridium Difficile outbreak 2006 UK Rees et al. 2016 Prokaryota Pseudomonas Syringae na phyllosphere of field-grown potato plants Hunziker et al. 2015 Prokaryota Alcaligenes Faecalis na na Su et al. 2016 Prokaryota Bacillus Cereus na na Su et al. 2016 Prokaryota Brevibacterium Epidermidis na na Su et al. 2016 Prokaryota Proteus Penneri na na Su et al. 2016 Prokaryota Proteus Vulgaris na na Su et al. 2016 Prokaryota Providencia Rettgeri na na Su et al. 2016 Prokaryota Pseudochrobactrum Asaccharolyticum na na Su et al. 2016 Prokaryota Thermomonospora Fusca na soil Wilkins 1996 Prokaryota Streptomyces Griseus na soil Wilkins 1996 Prokaryota Streptomyces Sp. na breathing zone of a waste collection worker Wilkins 1996 Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Griseus n/a NA Schulz and Dickschat 2007 Prokaryota Thermomonospora Fusca n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Albidoflavus n/a NA Schulz and Dickschat 2007 Prokaryota Pseudochrobactrum Saccharolyticum Nematicidal activity cow dung XU et al. 2015 Prokaryota Proteus Hauseri Nematicidal activity cow dung XU et al. 2015 Prokaryota Wautersiella Falsenii Nematicidal activity cow dung XU et al. 2015 Prokaryota Arthrobacter Nicotianae Nematicidal activity cow dung XU et al. 2015 Prokaryota Achromobacter Xylosoxidans Nematicidal activity cow dung XU et al. 2015 Microbacterium Ballot et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Streptomyces Griseus TSA media SPME/GC-MS no Prokaryota Clostridium Difficile brain heart infusion GCxGC-TOF-MS yes Prokaryota Pseudomonas Syringae LB medium GC/MS yes Prokaryota Alcaligenes Faecalis LB medium SPME-GC/MS no Prokaryota Bacillus Cereus LB medium SPME-GC/MS no Prokaryota Brevibacterium Epidermidis LB medium SPME-GC/MS no Prokaryota Proteus Penneri LB medium SPME-GC/MS no Prokaryota Proteus Vulgaris LB medium SPME-GC/MS no Prokaryota Providencia Rettgeri LB medium SPME-GC/MS no Prokaryota Pseudochrobactrum Asaccharolyticum LB medium SPME-GC/MS no Prokaryota Thermomonospora Fusca Nutrient agar CM3 GC/MS no Prokaryota Streptomyces Griseus Nutrient agar CM3 GC/MS no Prokaryota Streptomyces Sp. Nutrient agar CM3 + 50mg/l actidione GC/MS no Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no Prokaryota Streptomyces Griseus n/a n/a no Prokaryota Thermomonospora Fusca n/a n/a no Prokaryota Streptomyces Albidoflavus n/a n/a no Prokaryota Pseudochrobactrum Saccharolyticum LB liquid SPME-GC/MS no Prokaryota Proteus Hauseri LB liquid SPME-GC/MS no Prokaryota Wautersiella Falsenii LB liquid SPME-GC/MS no Prokaryota Arthrobacter Nicotianae LB liquid SPME-GC/MS no Prokaryota Achromobacter Xylosoxidans LB liquid SPME-GC/MS no Microbacterium tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany) GC-QQQ-MS no

S-methyl Hexanethioate

Mass-Spectra

Compound Details

Synonymous names	S-Methyl hexanethioate 2432-77-1 S-Methyl thiohexanoate Methanethiol caproate Hexanethioic acid, S-methyl ester MC7G128ACI UNII-MC7G128ACI EINECS 219-410-8 S-methyl thiocaproate S-Methyl hexanethioate # SCHEMBL3506754 DTXSID1062417 FEMA NO. 3862 methyl thiohexanoate, AldrichCPR FEMA 3862 CHEBI:173386 S-METHYL HEXANETHIOATE [FHFI] AKOS006277831 1-(METHYLSULFANYL)HEXAN-1-ONE DB-221832 NS00021918 Q27283845 QRL
Microorganism:	Yes
IUPAC name	S-methyl hexanethioate
SMILES	CCCCCC(=O)SC
Inchi	InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Formula	C7H14OS
PubChem ID	75515
Molweight	146.25
LogP	2.6
Atoms	9
Bonds	5
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters
CHEBI-ID	173386
Supernatural-ID	SN0007817

mVOC Specific Details

Boiling Point	Degree Reference 120 median
MS-Links	MS-MS Spectrum 100405 MS-MS Spectrum 100404 MS-MS Spectrum 165728 MS-MS Spectrum 165727 MS-MS Spectrum 100406 MS-MS Spectrum 165726

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Clostridium Difficile outbreak 2006 UK Rees et al. 2016 Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Clostridium Difficile brain heart infusion GCxGC-TOF-MS yes Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no

S-methyl 3-methylbutanethioate

Compound Details

Synonymous names	S-Methyl 3-methylbutanethioate 23747-45-7 S-Methyl isovalerate Butanethioic acid, 3-methyl-, S-methyl ester Methanethiol isovalerate S-Methyl 3-methylthiobutyrate s-methyl thioisovalerate UB23WZ59H0 Fema 3864 UNII-UB23WZ59H0 EINECS 245-863-6 ?S-Methyl isovalerate METHYLTHIOL ISOVALERATE S-Methyl thio-3-methylbutyrate SCHEMBL3506127 DTXSID3066928 FEMA NO. 3864 CHEBI:89436 AKOS006288153 NS00050814 S-METHYL 3-METHYLBUTANETHIOATE [FHFI] G71382 3-METHYL-1-(METHYLSULFANYL)BUTAN-1-ONE A816883 BUTYRIC ACID, 3-METHYLTHIO-, S-METHYL ESTER Q27161632
Microorganism:	Yes
IUPAC name	S-methyl 3-methylbutanethioate
SMILES	CC(C)CC(=O)SC
Inchi	InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
Formula	C6H12OS
PubChem ID	90246
Molweight	132.23
LogP	1.9
Atoms	8
Bonds	3
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters
CHEBI-ID	89436
Supernatural-ID	SN0231856

mVOC Specific Details

Boiling Point	Degree Reference 157 median
MS-Links	MS-MS Spectrum 167333 MS-MS Spectrum 101677 MS-MS Spectrum 101678 MS-MS Spectrum 167331 MS-MS Spectrum 167332 MS-MS Spectrum 101676

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Pseudomonas Aeruginosa NA NA Fitzgerald et al. 2021 Prokaryota Coraliitalea Coralii isolate from the algal Chromera velia CCAP 1602/1 Koteska et al. 2023 Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Albidoflavus n/a NA Schulz and Dickschat 2007 Prokaryota Psychrobacillus Vulpis NA NA Toral et al. 2021

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Pseudomonas Aeruginosa BHI SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa LB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa TSB SPME/GC-MS no Prokaryota Coraliitalea Coralii marine broth agar OSSA/GC-MS no Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no Prokaryota Streptomyces Albidoflavus n/a n/a no Prokaryota Psychrobacillus Vulpis MOLP HS-SPME-GC/MS no Prokaryota Psychrobacillus Vulpis 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

S-methyl Propanethioate

Compound Details

Synonymous names	S-Methyl propanethioate 5925-75-7 s-methyl thiopropionate Methyl THIOPROPIONATE S-Methyl thiopropanoate FEMA No. 4172 3WP1B49B1P S-Methyl propanethioate [FHFI] Propanethioic acid, S-methyl ester Propionic acid, thio-, S-methyl ester UNII-3WP1B49B1P S-Methyl methylthiopropionate S-METHYL PROPANTHIOATE SCHEMBL1245998 1-(methylsulfanyl)propan-1-one CHEBI:179441 DTXSID801020172 MFCD00040063 AKOS006272057 M3279 Q-100686 Q27258146
Microorganism:	Yes
IUPAC name	S-methyl propanethioate
SMILES	CCC(=O)SC
Inchi	InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
Formula	C4H8OS
PubChem ID	521869
Molweight	104.17
LogP	1.1
Atoms	6
Bonds	2
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters
CHEBI-ID	179441
Supernatural-ID	SN0006443

mVOC Specific Details

Boiling Point	Degree Reference 120 median
MS-Links	MS-MS Spectrum 82968 MS-MS Spectrum 144470 MS-MS Spectrum 82969 MS-MS Spectrum 144469 MS-MS Spectrum 144468 MS-MS Spectrum 82970

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Clostridium Difficile outbreak 2006 UK Rees et al. 2016 Prokaryota Chryseobacterium Sp. na na Tyc et al. 2015 Prokaryota Janthinobacterium Sp. na na Tyc et al. 2015 Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007 Prokaryota Loktanella Sp. n/a NA Schulz and Dickschat 2007 Prokaryota Streptomyces Albidoflavus n/a NA Schulz and Dickschat 2007 Prokaryota Loktanella Sp. n/a NA Dickschat et al. 2005_4 Prokaryota Streptomyces Sp. na breathing zone of a waste collection worker Wilkins 1996 Prokaryota Psychrobacillus Vulpis NA NA Toral et al. 2021 Microbacterium Ballot et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Clostridium Difficile brain heart infusion GCxGC-TOF-MS yes Prokaryota Chryseobacterium Sp. Tryptic soy broth agar GC/MS-Q-TOF no Prokaryota Janthinobacterium Sp. Tryptic soy broth agar GC/MS-Q-TOF no Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no Prokaryota Loktanella Sp. n/a n/a no Prokaryota Streptomyces Albidoflavus n/a n/a no Prokaryota Streptomyces Sp. Nutrient agar CM3 + 50mg/l actidione GC/MS no Prokaryota Psychrobacillus Vulpis MOLP HS-SPME-GC/MS no Prokaryota Psychrobacillus Vulpis 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 Microbacterium tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany) GC-QQQ-MS no

S-methyl 2-methylpropanethioate

Compound Details

Synonymous names	S-Methyl 2-methylpropanethioate 42075-42-3 Methyl isobutanethioate FEMA No. 4586 Propanethioic acid, 2-methyl-, S-methyl ester C49X23N7M7 UNII-C49X23N7M7 S-methyl thioisobutyrate SCHEMBL8581184 DTXSID20194915 MFCD22377272 AKOS025396852 Q27275169
Microorganism:	Yes
IUPAC name	S-methyl 2-methylpropanethioate
SMILES	CC(C)C(=O)SC
Inchi	InChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3
Formula	C5H10OS
PubChem ID	537722
Molweight	118.2
LogP	1.7
Atoms	7
Bonds	2
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007 Prokaryota Psychrobacillus Vulpis NA NA Toral et al. 2021
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no Prokaryota Psychrobacillus Vulpis MOLP HS-SPME-GC/MS no Prokaryota Psychrobacillus Vulpis 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

S-methyl Pentanethioate

Compound Details

Synonymous names	S-Methyl pentanethioate 42075-43-4 Pentanethioic acid S-methyl ester S-methyl pentane thioate SCHEMBL2554932 DTXSID20338054 MWHCJABIXNVCHK-UHFFFAOYSA-N
Microorganism:	Yes
IUPAC name	S-methyl pentanethioate
SMILES	CCCCC(=O)SC
Inchi	InChI=1S/C6H12OS/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
Formula	C6H12OS
PubChem ID	546060
Molweight	132.23
LogP	2
Atoms	8
Bonds	4
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Brevibacterium Linens n/a NA Schulz and Dickschat 2007 Prokaryota Lactococcus Lactis n/a NA Schulz and Dickschat 2007 Prokaryota Psychrobacillus Vulpis NA NA Toral et al. 2021
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Brevibacterium Linens n/a n/a no Prokaryota Lactococcus Lactis n/a n/a no Prokaryota Psychrobacillus Vulpis tryptic soy agar (TSA, Panreac Applichem) medium HS-SPME-GC/MS no

S-propyl 3-methylbutanethioate

Compound Details

Synonymous names	Butyric acid, 3-methylthio-, S-propyl ester SCHEMBL13853172 NZRJNGAJWMNREL-UHFFFAOYSA-N S-Propyl 3-methylbutanethioate #
Microorganism:	Yes
IUPAC name	S-propyl 3-methylbutanethioate
SMILES	CCCSC(=O)CC(C)C
Inchi	InChI=1S/C8H16OS/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
Formula	C8H16OS
PubChem ID	546072
Molweight	160.28
LogP	2.8
Atoms	10
Bonds	5
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Streptomyces Griseus NA Riu et al. 2022
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Streptomyces Griseus TSA media SPME/GC-MS no

S-methyl Octanethioate

Compound Details

Synonymous names	Octanethioic acid, S-methyl ester 2432-83-9 S-methyl thiocaprylate S-Methyl thiooctanoate Octanethioic acid S-methyl ester S-methyl octane thioate S-Methyl octanethioate # SCHEMBL7937351 DTXSID50338103 UKPKZMMTLNIPKR-UHFFFAOYSA-N AKOS024340623 MCULE-5367178392 NS00125702
Microorganism:	Yes
IUPAC name	S-methyl octanethioate
SMILES	CCCCCCCC(=O)SC
Inchi	InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
Formula	C9H18OS
PubChem ID	546377
Molweight	174.31
LogP	3.9
Atoms	11
Bonds	7
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	sulfur compounds thioesters

mVOC Specific Details

Species emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Serratia Proteamaculans na spoiled meat Popova et al. 2014
Method	Kingdom Species Growth Medium Applied Method Verification Prokaryota Serratia Proteamaculans LB medium SPME-GC/MS no