[(4-amino-3,5-dimethylphenyl)sulfanyl]formonitrile

• ChemBase ID: 232576
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 14031-02-8
• MDL Number: MFCD00649562
• PubChem SID: 164288486
• PubChem CID: 2302323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.466285
• LogD (pH = 7.4): 2.4685338
• Log P: 2.4685624
• Molar Refractivity: 54.7062 cm^3
• Polarizability: 19.737495 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%