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21681-88-9 molecular structure
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2-[(4-methylphenyl)sulfanyl]acetonitrile

ChemBase ID: 86662
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
N#CCSc1ccc(cc1)C
Canonical SMILES:
N#CCSc1ccc(cc1)C
InChI:
InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3
InChIKey:
IDNIFCMGOQTKGB-UHFFFAOYSA-N

Cite this record

CBID:86662 http://www.chembase.cn/molecule-86662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methylphenyl)sulfanyl]acetonitrile
IUPAC Traditional name
2-[(4-methylphenyl)sulfanyl]acetonitrile
Synonyms
2-[(4-methylphenyl)thio]acetonitrile
CAS Number
21681-88-9
MDL Number
MFCD00040706
PubChem SID
162073778
PubChem CID
2799771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29815 external link Add to cart Please log in.
Data Source Data ID
PubChem 2799771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3394825  LogD (pH = 7.4) 2.3394825 
Log P 2.3394825  Molar Refractivity 49.0696 cm3
Polarizability 18.670605 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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