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160982-09-2 molecular structure
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1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethan-1-one

ChemBase ID: 161966
Molecular Formular: C13H11ClOS2
Molecular Mass: 282.80884
Monoisotopic Mass: 281.99398465
SMILES and InChIs

SMILES:
c1(cc(c(s1)SCc1ccccc1)C(=O)C)Cl
Canonical SMILES:
Clc1cc(c(s1)SCc1ccccc1)C(=O)C
InChI:
InChI=1S/C13H11ClOS2/c1-9(15)11-7-12(14)17-13(11)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKey:
REGHIPPKDCMIBD-UHFFFAOYSA-N

Cite this record

CBID:161966 http://www.chembase.cn/molecule-161966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethan-1-one
IUPAC Traditional name
1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethanone
Synonyms
1-[5-Chloro-2-[(phenylmethyl)thio]-3-thienyl]ethanone
1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone
CAS Number
160982-09-2
PubChem SID
162256101
PubChem CID
9808823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9808823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.206854  H Acceptors
H Donor LogD (pH = 5.5) 4.496284 
LogD (pH = 7.4) 4.496284  Log P 4.496284 
Molar Refractivity 74.1119 cm3 Polarizability 29.15387 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B315050 external link
Reagent used in the preparation of carbonic anhydrase inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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