[(4-aminophenyl)sulfanyl]formonitrile

• ChemBase ID: 233339
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: C(#N)Sc1ccc(N)cc1
• Canonical SMILES: N#CSc1ccc(cc1)N
• InChI: InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2
• InChIKey: NJYFRQQXXXRJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-aminophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: rodan
• Synonyms: 4-aminophenyl thiocyanate

Database IDs

• CAS Number: 2987-46-4
• MDL Number: MFCD00042820
• PubChem SID: 164289249
• PubChem CID: 76336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4380453
• LogD (pH = 7.4): 1.4416732
• Log P: 1.4417197
• Molar Refractivity: 44.6238 cm^3
• Polarizability: 16.20735 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%