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38746-92-8 molecular structure
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2-[4-(methylsulfanyl)phenyl]acetonitrile

ChemBase ID: 9790
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC#N)SC
Canonical SMILES:
CSc1ccc(cc1)CC#N
InChI:
InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey:
BBPATOFBGJZMJM-UHFFFAOYSA-N

Cite this record

CBID:9790 http://www.chembase.cn/molecule-9790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(methylsulfanyl)phenyl]acetonitrile
IUPAC Traditional name
2-[4-(methylsulfanyl)phenyl]acetonitrile
Synonyms
4-(Methylthio)phenylacetonitrile
CAS Number
38746-92-8
MDL Number
MFCD01310834
PubChem SID
160973097
PubChem CID
2760087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
006311 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.15918  H Acceptors
H Donor LogD (pH = 5.5) 2.2971601 
LogD (pH = 7.4) 2.2971601  Log P 2.2971601 
Molar Refractivity 49.1038 cm3 Polarizability 18.743437 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
42-43°C expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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