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14031-02-8 molecular structure
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[(4-amino-3,5-dimethylphenyl)sulfanyl]formonitrile

ChemBase ID: 232576
Molecular Formular: C9H10N2S
Molecular Mass: 178.2541
Monoisotopic Mass: 178.05646933
SMILES and InChIs

SMILES:
C(#N)Sc1cc(c(c(c1)C)N)C
Canonical SMILES:
N#CSc1cc(C)c(c(c1)C)N
InChI:
InChI=1S/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
InChIKey:
WFKTVTOQIRALCU-UHFFFAOYSA-N

Cite this record

CBID:232576 http://www.chembase.cn/molecule-232576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-amino-3,5-dimethylphenyl)sulfanyl]formonitrile
IUPAC Traditional name
[(4-amino-3,5-dimethylphenyl)sulfanyl]formonitrile
Synonyms
4-amino-3,5-dimethylphenyl thiocyanate
CAS Number
14031-02-8
MDL Number
MFCD00649562
PubChem SID
164288486
PubChem CID
2302323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06908 external link Add to cart Please log in.
Data Source Data ID
PubChem 2302323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.466285  LogD (pH = 7.4) 2.4685338 
Log P 2.4685624  Molar Refractivity 54.7062 cm3
Polarizability 19.737495 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
82 - 84°C expand Show data source
Hydrophobicity(logP)
2.226 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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