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16296-79-0 molecular structure
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5-chloro-1-benzothiophene-3-carbonitrile

ChemBase ID: 80449
Molecular Formular: C9H4ClNS
Molecular Mass: 193.65276
Monoisotopic Mass: 192.97529781
SMILES and InChIs

SMILES:
s1cc(c2cc(ccc12)Cl)C#N
Canonical SMILES:
N#Cc1csc2c1cc(Cl)cc2
InChI:
InChI=1S/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H
InChIKey:
SXWOPXJSURXXCM-UHFFFAOYSA-N

Cite this record

CBID:80449 http://www.chembase.cn/molecule-80449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-benzothiophene-3-carbonitrile
IUPAC Traditional name
5-chloro-1-benzothiophene-3-carbonitrile
Synonyms
5-Chloro-1-benzothiophene-3-carbonitrile
CAS Number
16296-79-0
MDL Number
MFCD02682022
PubChem SID
162067569
PubChem CID
2776125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3094115  LogD (pH = 7.4) 3.3094115 
Log P 3.3094115  Molar Refractivity 49.9245 cm3
Polarizability 20.194674 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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