{[4-(dimethylamino)phenyl]sulfanyl}formonitrile

• ChemBase ID: 111944
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(dimethylamino)phenyl]sulfanyl}formonitrile
• IUPAC Traditional name: {[4-(dimethylamino)phenyl]sulfanyl}formonitrile
• Synonyms: P-DIMETHYLAMINOPHENYL ISOTHIOCYANATE; {[4-(dimethylamino)phenyl]sulfanyl}formonitrile

Database IDs

• CAS Number: 7152-80-9
• MDL Number: MFCD00052193
• PubChem SID: 162097145
• PubChem CID: 23540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3586404
• LogD (pH = 7.4): 2.378431
• Log P: 2.3786895
• Molar Refractivity: 54.352 cm^3
• Polarizability: 19.891987 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05221888

MP Biomedicals Rare Chemical collection