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16718-11-9 molecular structure
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3-(phenylsulfanyl)thiophene

ChemBase ID: 82656
Molecular Formular: C10H8S2
Molecular Mass: 192.30052
Monoisotopic Mass: 192.00674226
SMILES and InChIs

SMILES:
s1cc(cc1)Sc1ccccc1
Canonical SMILES:
c1ccc(cc1)Sc1cscc1
InChI:
InChI=1S/C10H8S2/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-8H
InChIKey:
WQYNBKIZHCGYCV-UHFFFAOYSA-N

Cite this record

CBID:82656 http://www.chembase.cn/molecule-82656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(phenylsulfanyl)thiophene
IUPAC Traditional name
3-(phenylsulfanyl)thiophene
Synonyms
3-(Phenylsulphanyl)thiophene
3-(Phenylthio)thiophene
3-(Phenylmercapto)thiophene
Phenyl 3-thienyl sulfide
3-(Phenylthio)thiophene
3-(苯硫基)噻吩
CAS Number
16718-11-9
MDL Number
MFCD00052043
PubChem SID
162069775
PubChem CID
2778902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9424372  LogD (pH = 7.4) 3.9424372 
Log P 3.9424372  Molar Refractivity 55.8479 cm3
Polarizability 21.618698 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110-112°C expand Show data source
111-112°C/0.6mm expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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