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2060-63-1 molecular structure
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1-benzothiophene-5-carbonitrile

ChemBase ID: 101138
Molecular Formular: C9H5NS
Molecular Mass: 159.2077
Monoisotopic Mass: 159.01427017
SMILES and InChIs

SMILES:
N#Cc1cc2c(scc2)cc1
Canonical SMILES:
N#Cc1ccc2c(c1)ccs2
InChI:
InChI=1S/C9H5NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
InChIKey:
IPJUOWGTGHKFKN-UHFFFAOYSA-N

Cite this record

CBID:101138 http://www.chembase.cn/molecule-101138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzothiophene-5-carbonitrile
IUPAC Traditional name
1-benzothiophene-5-carbonitrile
Synonyms
1-benzothiophene-5-carbonitrile
CAS Number
2060-63-1
MDL Number
MFCD05664404
PubChem SID
162087033
PubChem CID
2795452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7053668  LogD (pH = 7.4) 2.7053668 
Log P 2.7053668  Molar Refractivity 45.1197 cm3
Polarizability 18.346079 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
72 - 74°C expand Show data source
Hydrophobicity(logP)
2.678 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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