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303148-03-0 molecular structure
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5-amino-2-[(4-methylphenyl)sulfanyl]benzonitrile

ChemBase ID: 40022
Molecular Formular: C14H12N2S
Molecular Mass: 240.32348
Monoisotopic Mass: 240.07211939
SMILES and InChIs

SMILES:
c1(c(Sc2ccc(cc2)C)ccc(c1)N)C#N
Canonical SMILES:
N#Cc1cc(N)ccc1Sc1ccc(cc1)C
InChI:
InChI=1S/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3
InChIKey:
MPGSZAWAWIUJLX-UHFFFAOYSA-N

Cite this record

CBID:40022 http://www.chembase.cn/molecule-40022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-[(4-methylphenyl)sulfanyl]benzonitrile
IUPAC Traditional name
5-amino-2-[(4-methylphenyl)sulfanyl]benzonitrile
Synonyms
5-amino-2-[(4-methylphenyl)sulfanyl]benzenecarbonitrile
5-Amino-2-[(4-methylphenyl)sulfanyl]-benzenecarbonitrile
CAS Number
303148-03-0
MDL Number
MFCD00793509
PubChem SID
162044785
PubChem CID
2767428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7020597  LogD (pH = 7.4) 3.7025802 
Log P 3.702587  Molar Refractivity 74.2053 cm3
Polarizability 27.716848 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
93 - 96 °C expand Show data source
93-96°C expand Show data source
Storage Warning
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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