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7152-80-9 molecular structure
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{[4-(dimethylamino)phenyl]sulfanyl}formonitrile

ChemBase ID: 111944
Molecular Formular: C9H10N2S
Molecular Mass: 178.2541
Monoisotopic Mass: 178.05646933
SMILES and InChIs

SMILES:
CN(C)c1ccc(SC#N)cc1
Canonical SMILES:
CN(c1ccc(cc1)SC#N)C
InChI:
InChI=1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3
InChIKey:
WCCIEZDFRJREQJ-UHFFFAOYSA-N

Cite this record

CBID:111944 http://www.chembase.cn/molecule-111944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[4-(dimethylamino)phenyl]sulfanyl}formonitrile
IUPAC Traditional name
{[4-(dimethylamino)phenyl]sulfanyl}formonitrile
Synonyms
P-DIMETHYLAMINOPHENYL ISOTHIOCYANATE
{[4-(dimethylamino)phenyl]sulfanyl}formonitrile
CAS Number
7152-80-9
MDL Number
MFCD00052193
PubChem SID
162097145
PubChem CID
23540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3586404  LogD (pH = 7.4) 2.378431 
Log P 2.3786895  Molar Refractivity 54.352 cm3
Polarizability 19.891987 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.72 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221888 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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