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337923-85-0 molecular structure
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3-amino-4-(phenylsulfanyl)benzonitrile

ChemBase ID: 39746
Molecular Formular: C13H10N2S
Molecular Mass: 226.2969
Monoisotopic Mass: 226.05646933
SMILES and InChIs

SMILES:
c1(Sc2ccccc2)c(cc(cc1)C#N)N
Canonical SMILES:
N#Cc1ccc(c(c1)N)Sc1ccccc1
InChI:
InChI=1S/C13H10N2S/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8H,15H2
InChIKey:
JZJNVBOMYDXLIY-UHFFFAOYSA-N

Cite this record

CBID:39746 http://www.chembase.cn/molecule-39746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-(phenylsulfanyl)benzonitrile
IUPAC Traditional name
3-amino-4-(phenylsulfanyl)benzonitrile
Synonyms
3-Amino-4-(phenylsulfanyl)benzenecarbonitrile
2-Amino-4-cyanodiphenyl thioether
CAS Number
337923-85-0
MDL Number
MFCD00793304
PubChem SID
161003053
PubChem CID
2735401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1890852  LogD (pH = 7.4) 3.1891644 
Log P 3.1891656  Molar Refractivity 69.1641 cm3
Polarizability 25.950285 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 106 °C expand Show data source
103-106°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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