Results for:
chemical Classification: Thiophenes

1-benzothiophene

Mass-Spectra

Compound Details

Synonymous names
Benzothiofuran
BENZOTHIOPHENE
Benzothiophen
benzthiophene
Thianaphtene
Thianaphthen
Thianaphthene
Thianapthene
Thionaphthene
benzothiole
FCEHBMOGCRZNNI-UHFFFAOYSA-N
1-Benzothiophene
1-benzothiophen
1-Thiaindene
AC1Q7FWQ
BENZO(B)THIOPHENE
Benzo[b]thiophene
benzo2,3thiophene
C8H6S
AC1L1OA1
Benzothiophene (VAN)
2,3-Benzothiophene
benzo[b]-thiophene
SCHEMBL7023
Thianaphthene, 95%
Thianaphthene, 98%
K725
KSC119A3H
ACMC-1C0G7
CHEMBL87112
PubChem13545
B0093
ACT02274
BIDD:GT0845
EBD35263
LS40109
NSC47196
RP20160
CS-D1193
DTXSID2052736
HE000599
HE295436
HE295437
PS-5775
SBB055961
STK053859
A845195
B-3825
CHEBI:35858
ZINC1679161
073790YQ2G
AJ-29566
AK-44148
AN-42721
ANW-40379
BR-44148
CJ-27504
GEO-00284
KB-47714
NSC 47196
NSC-47196
SC-15696
SC-17616
TL8005980
BDBM50167948
MFCD00005864
ZINC01679161
AI3-15523
AM20041456
RTR-029658
ST24033336
TR-029658
UNII-073790YQ2G
AKOS005258172
I01-2465
Q-100899
FT-0085066
95-15-8
Z940713406
2,3-Dihydro-1-benzothiophene-3-ylium
EN300-36787
Benzo[b]thiophene, 98% 5g
MCULE-7277751906
EINECS 202-395-7
11095-43-5
MolPort-001-738-534
25951-EP2269978A2
25951-EP2269985A2
25951-EP2269991A2
25951-EP2272832A1
25951-EP2272972A1
25951-EP2272973A1
25951-EP2275401A1
25951-EP2277858A1
25951-EP2277872A1
25951-EP2277874A1
25951-EP2280000A1
25951-EP2281818A1
25951-EP2284150A2
25951-EP2284151A2
25951-EP2284152A2
25951-EP2284153A2
25951-EP2284155A2
25951-EP2284156A2
25951-EP2284157A1
25951-EP2284164A2
25951-EP2284174A1
25951-EP2284920A1
25951-EP2287140A2
25951-EP2287148A2
25951-EP2287150A2
25951-EP2287160A1
25951-EP2289871A1
25951-EP2289893A1
25951-EP2292586A2
25951-EP2292590A2
25951-EP2292592A1
25951-EP2292604A2
25951-EP2292611A1
25951-EP2292630A1
25951-EP2295419A2
25951-EP2295429A1
25951-EP2295432A1
25951-EP2295433A2
25951-EP2295503A1
25951-EP2298732A1
25951-EP2298766A1
25951-EP2298767A1
25951-EP2298770A1
25951-EP2301912A2
25951-EP2301913A1
25951-EP2301914A1
25951-EP2301916A2
25951-EP2301923A1
25951-EP2305219A1
25951-EP2305637A2
25951-EP2305644A1
25951-EP2305648A1
25951-EP2305651A1
25951-EP2305695A2
25951-EP2305696A2
25951-EP2305697A2
25951-EP2305698A2
25951-EP2308510A1
25951-EP2308562A2
25951-EP2308832A1
25951-EP2308840A1
25951-EP2308849A1
25951-EP2308850A1
25951-EP2308854A1
25951-EP2308863A1
25951-EP2311796A1
25951-EP2311797A1
25951-EP2311798A1
25951-EP2311799A1
25951-EP2311825A1
25951-EP2311828A1
25951-EP2314558A1
25951-EP2314575A1
25951-EP2314581A1
25951-EP2314587A1
25951-EP2371811A2
25951-EP2371812A1
25951-EP2371831A1
28394-EP2270505A1
28394-EP2275412A1
28394-EP2281815A1
28394-EP2305640A2
28394-EP2311828A1
28394-EP2311842A2
28394-EP2314581A1
46561-EP2272517A1
46561-EP2305250A1
46561-EP2311826A2
141883-EP2270010A1
141883-EP2292593A2
195794-EP2272972A1
195794-EP2272973A1
195794-EP2277872A1
InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6
IUPAC name1-benzothiophene
SMILESC1=CC=C2C(=C1)C=CS2
InchiInChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
FormulaC8H6S
PubChem ID7221
Molweight134.2
LogP2.85
Atoms15
Bonds16
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes benzothiophenes sulfur compounds thioethers benzenoids heterocyclic compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiTuber BrumaleFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiTuber Brumalemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No


2-ethylthiophene

Mass-Spectra

Compound Details

Synonymous names
ETHYLTHIOPHENE
JCCCMAAJYSNBPR-UHFFFAOYSA-N
2-ETHYLTHIOPHENE
2-Ethylthiophene, analytical standard
2-ethyl-thiophene
AC1L21MF
AC1Q2TY3
Thiophene, ethyl-
PubChem5536
I215
ACMC-209qjc
SCHEMBL91161
KM2500
E0380
CTK1G9588
RP19077
VT20131
A10387
2-Ethylthiophene, 97%
BC210545
Thiophene, 2-ethyl-
HE347980
HE000268
ZINC2005192
ST2409968
AK-76635
TRA0093890
AC-16553
CJ-30999
AJ-32454
BR-76635
AN-47847
KB-23705
ANW-38662
ZINC02005192
MFCD00005461
ST51053474
RTR-027311
AM20110253
DB-056989
TR-027311
E5616Q8745
J-800138
J-640134
J-509337
MEt 2-Cl-4-mEtpyrimidine-6-carboxylate
I09-1097
I09-0212
AKOS005257557
UNII-E5616Q8745
4CH-015162
FT-0652034
FT-0622652
FT-0612297
EN300-21167
F0001-2170
872-55-9
EINECS 212-830-2
MolPort-000-155-381
IUPAC name2-ethylthiophene
SMILESCCC1=CC=CS1
InchiInChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
FormulaC6H8S
PubChem ID13388
Molweight112.19
LogP2.84
Atoms15
Bonds15
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes sulfur thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-methylthiophene

Mass-Spectra

Compound Details

Synonymous names
alpha-Methylthiophene
2-Methylthiacyclopentadiene
XQQBUAPQHNYYRS-UHFFFAOYSA-N
2-Thienylmethylidyne radical
2-methlthiophene
2-METHYLTHIOPHENE
AC1L1WOB
THIOPHENE,METHYL-
2-Methylthiophene, analytical standard
ACMC-1AVLR
2-methyl thiophene
2-methyl-thiophene
PubChem5204
Thiophene, methyl-
S816
KSC207A0T
M0635
CTK1A7009
STR03626
RP18654
LS20640
VT20139
A15646
7115JAP77A
CCRIS 2936
2-Methylthiophene, 98%
Thiophene, 2-methyl-
HE000150
HE352161
DTXSID3060291
ZINC2034789
UNII-7115JAP77A
M-3940
AJ-33011
ST2410168
SC-05307
AK-48334
AN-23674
AC-16543
TL8003617
ANW-75624
CJ-07533
KB-25596
TRA0043369
CJ-31933
2-Methylthiophene, certified reference material, TraceCERT(R)
MFCD00005451
ZINC02034789
TR-019540
LS-153136
AI3-15911
RTR-019540
DB-052725
ST51053473
AKOS000120897
Q-100634
I09-0210
BRN 0103734
TRA-0204695
FT-0613093
554-14-3
F0001-1454
MCULE-7297776024
EINECS 209-063-0
25154-40-9
MolPort-019-346-351
InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H
IUPAC name2-methylthiophene
SMILESCC1=CC=CS1
InchiInChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
FormulaC5H6S
PubChem ID11126
Molweight98.16
LogP2.4
Atoms12
Bonds12
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes sulfur compounds thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-pentylthiophene

Mass-Spectra

Compound Details

Synonymous names
NOYVOSGVFSEKPR-UHFFFAOYSA-N
1-Methylbutylthiophene
2-PENTYLTHIOPHENE
2-Amylthiophene
AC1L2HER
2-Pentylthiophene, AldrichCPR
2-n-Pentylthiophene
2-pentyl thiophene
2-n-Amylthiophene
L79LOS1ZKM
UNII-L79LOS1ZKM
ACMC-209kdh
P1835
X5688
CTK1D7492
OR23683
SCHEMBL176020
VT20141
LP002551
AK117060
Thiophene, 2-pentyl-
DTXSID8063628
FCH918551
CHEBI:89509
A827569
ZINC2037537
ANW-30675
AX8007027
KB-25779
CJ-32077
ST2417149
AJ-33077
ACM4861589
CC-11717
ZINC02037537
ZX-AT010367
MFCD00041017
C-03370
ST50824491
TC-119420
DB-030431
I14-8973
W-106046
AKOS006230222
FT-0613234
MCULE-5834588939
4861-58-9
EINECS 225-465-9
MolPort-001-762-988
IUPAC name2-pentylthiophene
SMILESCCCCCC1=CC=CS1
InchiInChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
FormulaC9H14S
PubChem ID20995
Molweight154.27
LogP4.18
Atoms24
Bonds24
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-propan-2-ylthiophene

Compound Details

Synonymous names
LOXBELRNKUFSRD-UHFFFAOYSA-N
2-Isopropylthiophene
AC1L3C3P
SCHEMBL79717
2-propan-2-ylthiophene
CTK1B3447
Thiophene, 2-isopropyl-
NE42953
AK312874
HE341932
HE119084
ZINC5761688
DTXSID00193946
2-(1-Methylethyl)-thiophene
AKOS006373922
Thiophene, (1-methylethyl)-
2-(propan-2-yl)thiophene
Z1492807261
MCULE-6525833213
4095-22-1
Thiophene, 2-(1-methylethyl)-
30229-13-1
MolPort-001-790-185
IUPAC name2-propan-2-ylthiophene
SMILESCC(C)C1=CC=CS1
InchiInChI=1S/C7H10S/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
FormulaC7H10S
PubChem ID138113
Molweight126.22
LogP3.13
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes thioethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


3-methylthiophene

Mass-Spectra

Compound Details

Synonymous names
beta-Methylthiophene
QENGPZGAWFQWCZ-UHFFFAOYSA-N
3-METHYLTHIOPHENE
P3MT
AC1Q2RAW
AC1L1YOC
3-Thiotolene
3-Methylthiophene, analytical standard
.beta.-Methylthiophene
Methyl-3-thiophene
3-methyl-thiophene
3-methyl thiophene
PubChem5565
Poly(3-methylthiophene)
KSC353A6R
KM0534
M0440
CTK2F3068
NSC65439
ACMC-209mv2
RP18655
VT20243
CCRIS 2937
3-Methylthiophene, 98%
AK157737
PS-9336
Thiophene, 3-methyl-
HE142815
DTXSID8060666
HE000149
ZINC1692445
CHEBI:89007
SC-05774
WLN: T5SJ C1
TRA0048370
AJ-30140
AN-21657
TL8003916
KB-70992
CJ-28227
CJ-06510
ANW-33900
Thiophene, 3-methyl-, homopolymer
NSC-65439
NSC 65439
ZINC01692445
MFCD00005470
TC-062223
LS-153137
DB-053956
ST51053456
ST24042361
RTC-062223
I09-0029
AKOS009156543
Q-100711
FT-0616025
BRN 0001300
FT-0672241
616-44-4
F0001-1633
3-Methylthiophene, 98% 25g
EINECS 210-482-6
84928-92-7
MolPort-019-877-432
119035-EP2298756A1
119035-EP2276085A1
5-17-01-00331 (Beilstein Handbook Reference)
InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H
IUPAC name3-methylthiophene
SMILESCC1=CSC=C1
InchiInChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
FormulaC5H6S
PubChem ID12024
Molweight98.16
LogP2.27
Atoms12
Bonds12
H-bond Acceptor0
H-bond Donor0
Chemical Classificationthiophenes thioethers sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber MelanosporumNoneNoneYes


3,4-diethylthiophene

Compound Details

Synonymous names
KWMRVTDUWMBHRV-UHFFFAOYSA-N
AC1LAUO0
3,4-Diethylthiophene
1VA6H491OV
3,4-Diethylthiophene #
CTK4H5155
SCHEMBL983719
UNII-1VA6H491OV
HE157426
DTXSID10334449
AKOS006373006
Thiophene, 3,4-diethyl-
35686-14-7
IUPAC name3,4-diethylthiophene
SMILESCCC1=CSC=C1CC
InchiInChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3
FormulaC8H12S
PubChem ID520753
Molweight140.24
LogP3.67
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes thioethers sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-benzothiophene

Compound Details

Synonymous names
isobenzothiophene
Isothianaphtene
LYTMVABTDYMBQK-UHFFFAOYSA-N
2-Benzothiophene
Benzo[c]thiophene
Benzo(c)thiophene
2-Benzothiophene #
AC1L37P5
SCHEMBL51694
CTK1A3986
HE330565
CHEBI:36953
ZINC6118956
DTXSID00181489
DB-083583
KB-250753
270-82-6
27207-EP2314575A1
27207-EP2371811A2
27207-EP2308562A2
27207-EP2308510A1
27207-EP2292611A1
27207-EP2281818A1
IUPAC name2-benzothiophene
SMILESC1=CC2=CSC=C2C=C1
InchiInChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
FormulaC8H6S
PubChem ID136081
Molweight134.2
LogP2.74
Atoms15
Bonds16
H-bond Acceptor0
H-bond Donor0
Chemical Classificationthiophenes benzenoids sulfur compounds heterocyclic compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


Compound Details

Synonymous names
Junipal
HE105151
SCHEMBL14849666
AKOS022504703
501-91-7
2-THIOPHENECARBOXALDEHYDE,5-(1-PROPYN-1-YL)-
2-Thiophenecarboxaldehyde, 5-(1-propyn-1-yl)-
IUPAC name
SMILES
Inchi
Formula
PubChem ID10931604
Molweight150.2
LogP2.72
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds heterocylic compounds aldehydes alkynes thioethers thiophenes sulfides

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Daedalea JuniperinaBirkinshaw and P. Chaplen 1955
FungiDaedalea Juniperinan/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Daedalea Juniperinano
FungiDaedalea Juniperinan/an/a


Thieno[3,2-b]thiophene

Compound Details

Synonymous names
thienothiophene
VJYJJHQEVLEOFL-UHFFFAOYSA-N
J1Z
AMTGC028
AC1L37NN
EOS588
THI099
1,4-Dithiapentalene
KSC204E3N
AMOT0005
SCHEMBL29149
ACMC-209ghi
PubChem21292
1,4-Thiophthene
CTK1A4236
X0366
OR29252
EBD44255
CT-364
ACT02305
RP01260
ZINC165492
CS-D1729
HE011974
SY019859
thiopheno[3,2-b]thiophene
AS-2015
SBB056383
ZB008490
1,4-dithiapentalene1,4-thiophthene
Thieno(3,2-b)thiophene
Thieno[3,2-b]thiophene
S-3556
KB-61613
ST2413988
SC-23745
FCH1118906
DTXSID80179783
CJ-02286
BR-32205
AX8041503
ANW-25636
AN-44084
thieno[3,2-b]thiophen
AK-32205
AJ-16400
TRA0085789
AC-22785
AB0009245
WTI-11907
4-dithiapentalene 1,4-thiophthene
ZX-AT005664
MFCD00179479
ZINC00165492
RTC-062778
TC-062778
DB-024762
AM20090288
WT-130084
I09-1548
W-206930
Thieno[3,2-b ]thiophene
Thieno[3,2-b]-thiophene
AKOS008901312
FT-0649134
4CH-014000
buttpark 14550-51
1,4-Dithiapentalene; 1,4-Thiophthene
251-41-2
Thieno[3,2-b]thiophene, 95%
MolPort-001-766-961
AI-942/25034154
25690-EP2315303A1
25690-EP2308882A1
25690-EP2292586A2
IUPAC namethieno[3,2-b]thiophene
SMILESC1=CSC2=C1SC=C2
InchiInChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H
FormulaC6H4S2
PubChem ID136063
Molweight140.22
LogP2.74
Atoms12
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes thioethers sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


Thiophene

Mass-Spectra

Compound Details

Synonymous names
Thiacyclopentadiene
Polythiophene
Thiofurfuran
Thiotetrole
Divinylene sulfide
Thiaphene
Thiofuram
Thiofuran
Thiophen
THIOPHENE
YTPLMLYBLZKORZ-UHFFFAOYSA-N
Thiofen
Thiole
Thiophene, homopolymer
Thiophene, analytical standard
Hopkin's lactic acid reagent
Huile HSO
2H-Thiolium
ACMC-1BRPF
Thiophene-3-radical cation
AC1L1Q3R
Huile H50
SMB37IQ40B
KSC175A4B
Thiofen [Czech]
Thiophene, >=99%
CP 34
UN2414
UNII-SMB37IQ40B
WLN: T5SJ
Furan, thio-
HSDB 130
CHEMBL278958
LS-496
RP18424
CCRIS 2935
LTBB001350
DTXSID8026145
HE019456
HE295009
HE328859
NSC405073
UN 2414
2,5-Dihydrothiophene-5-ylium
A802127
A802128
CHEBI:30856
DSSTox_CID_6145
ZINC1597767
AN-42979
CJ-05657
CJ-25644
DSSTox_GSID_26145
KB-61666
SC-19095
TL8000314
TRA0002268
USAF EK-1860
DSSTox_RID_78034
MFCD00005413
ZINC01597767
AI3-15417
DB-038045
NSC 405073
NSC-405073
RTR-002111
AKOS000120157
poly(thiophene-2,5-diyl)
Q-100055
S09-0120
BRN 0103222
FT-0631612
Thiophene, 99% 50g
Tox21_200002
110-02-1
F0001-0214
8014-23-1
MCULE-5759025979
NCGC00091806-01
NCGC00091806-02
NCGC00257556-01
POLY(THIOPHENE-2,5-DIYL), BR TERMINATED
CAS-110-02-1
EINECS 203-729-4
Thiophene [UN2414] [Flammable liquid]
25233-34-5
EC 203-729-4
6014-EP0930075A1
6014-EP2269978A2
6014-EP2269985A2
6014-EP2269990A1
6014-EP2269991A2
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6014-EP2275412A1
6014-EP2276085A1
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6014-EP2277872A1
6014-EP2277874A1
6014-EP2280000A1
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6014-EP2287167A1
6014-EP2288598A1
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6014-EP2292592A1
6014-EP2292593A2
6014-EP2292597A1
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6014-EP2292620A2
6014-EP2292630A1
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6014-EP2301918A1
6014-EP2301936A1
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6014-EP2305677A1
6014-EP2305685A1
6014-EP2305686A1
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6014-EP2311451A1
6014-EP2311455A1
6014-EP2311796A1
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6014-EP2311798A1
6014-EP2311799A1
6014-EP2311801A1
6014-EP2311802A1
6014-EP2311803A1
6014-EP2311811A1
6014-EP2311825A1
6014-EP2311826A2
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6014-EP2314583A1
6014-EP2314587A1
6014-EP2315303A1
6014-EP2315502A1
6014-EP2316450A1
6014-EP2316452A1
6014-EP2316459A1
6014-EP2316470A2
6014-EP2316831A1
6014-EP2316832A1
6014-EP2316833A1
6014-EP2316905A1
6014-EP2316906A2
6014-EP2316974A1
6014-EP2371810A1
6014-EP2371811A2
6014-EP2371812A1
6014-EP2371813A1
6014-EP2371831A1
6014-EP2372804A1
6014-EP2378585A1
6014-EP2380867A1
MolPort-000-165-813
Thiophene [UN2414] [Flammable liquid]
28237-EP2292592A1
28237-EP2295439A1
28237-EP2305671A1
28237-EP2305685A1
28237-EP2308876A1
28237-EP2313399A1
28237-EP2371814A1
133937-EP2272972A1
133937-EP2272973A1
133937-EP2277872A1
133937-EP2295503A1
142237-EP2270010A1
142237-EP2292593A2
InChI=1/C4H4S/c1-2-4-5-3-1/h1-4
IUPAC namethiophene
SMILESC1=CSC=C1
InchiInChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
FormulaSCH=CHCH=CH
PubChem ID8030
Molweight84.14
LogP1.75
Atoms9
Bonds9
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes thioethers sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for thiophene is estimated as 2.9X10-3 atm-cu m/mole(SRC) from its experimental value for vapor pressure, 79.7 mm Hg(1), and experimental water solubility, 3,020 mg/l(2). This value indicates that thiophene will volatilize from water surfaces(3,SRC). 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) is estimated as approximately 3 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 89 hours(3,SRC). Thiophene's Henry's Law constant(SRC) and vapor pressure indicates that volatilization from moist and dry soil surfaces is important(SRC).
Literature: (1) Boublik et al; The Vapor Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapor Pressures of Some Pure Substances in the Normal and Low Temperature Region. Vol 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility Ver 5. Univ Ariz Tucson AR (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of thiophene is estimated as approximately 230(SRC), using a measured log Kow of 1.81(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that thiophene is expected to have moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
79.7 mm Hg @ 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes