Results for:
PubChem ID: 8030

Thiophene

Mass-Spectra

Compound Details

Synonymous names
THIOPHENE
110-02-1
Thiofuran
Thiole
Thiophen
Thiacyclopentadiene
Thiotetrole
Thiofurfuran
Divinylene sulfide
Thiaphene
Thiofuram
Furan, thio-
Huile HSO
Thiofen
Huile H50
CP 34
USAF EK-1860
CCRIS 2935
HSDB 130
NSC 405073
25233-34-5
UNII-SMB37IQ40B
EINECS 203-729-4
SMB37IQ40B
BRN 0103222
DTXSID8026145
CHEBI:30856
AI3-15417
NSC-405073
Hopkin's lactic acid reagent
DTXCID006145
EC 203-729-4
MFCD00005413
Thiofen [Czech]
51325-05-4
Thiophene, analytical standard
Thiophenes
UN2414
monothiophene
C4H4S
thio-furan
thiophene-
2-Thiophene
Divinylene sulphide
Thiophene, Reagent
Thiophene [UN2414] [Flammable liquid]
Thiophene, >=99%
THIOPHENE [MI]
HUILE HS0
THIOPHENE [HSDB]
WLN: T5SJ
THIOPHENE [WHO-DD]
CHEMBL278958
CP34
Tox21_200002
MFCD26958734
NSC405073
AKOS000120157
MCULE-5759025979
UN 2414
NCGC00091806-01
NCGC00091806-02
NCGC00257556-01
CAS-110-02-1
Thiophene [UN2414] [Flammable liquid]
DB-038045
NS00009124
T0223
EN300-19105
A802127
A802128
InChI=1/C4H4S/c1-2-4-5-3-1/h1-4
Q305364
Q-100055
F0001-0214
107760-19-0
Microorganism:

Yes

IUPAC namethiophene
SMILESC1=CSC=C1
InchiInChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
FormulaC4H4S
PubChem ID8030
Molweight84.14
LogP1.8
Atoms5
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds heterocyclic compounds aromatic compounds
CHEBI-ID30856
Supernatural-IDSN0459890

mVOC Specific Details

Boiling Point
DegreeReference
84 °C peer reviewed
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

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