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36801-01-1 molecular structure
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4-sulfanylbenzonitrile

ChemBase ID: 88112
Molecular Formular: C7H5NS
Molecular Mass: 135.1863
Monoisotopic Mass: 135.01427017
SMILES and InChIs

SMILES:
Sc1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)S
InChI:
InChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKey:
MVPUXVBBHWUOFS-UHFFFAOYSA-N

Cite this record

CBID:88112 http://www.chembase.cn/molecule-88112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-sulfanylbenzonitrile
IUPAC Traditional name
4-sulfanylbenzonitrile
Synonyms
4-Mercaptobenzonitrile
4-Sulphanylbenzonitrile
4-Cyanothiophenol
4-Thiobenzonitrile
4-sulfanylbenzonitrile
CAS Number
36801-01-1
MDL Number
MFCD00272354
PubChem SID
162075151
PubChem CID
585058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 585058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5336676  H Acceptors
H Donor LogD (pH = 5.5) 1.6528333 
LogD (pH = 7.4) 0.62493694  Log P 1.9225491 
Molar Refractivity 39.7894 cm3 Polarizability 15.205123 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49 - 51°C expand Show data source
50-52°C expand Show data source
Hydrophobicity(logP)
2.293 expand Show data source
Storage Warning
Harmful/Air Sensitive/Stench/Store under Argon/Keep Cold 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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