[(4-amino-3-chlorophenyl)sulfanyl]formonitrile

• ChemBase ID: 232516
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: C(#N)Sc1cc(c(cc1)N)Cl
• Canonical SMILES: N#CSc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C7H5ClN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
• InChIKey: TZBOJMWJGHBCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-amino-3-chlorophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-amino-3-chlorophenyl)sulfanyl]formonitrile
• Synonyms: 4-amino-3-chlorophenyl thiocyanate

Database IDs

• CAS Number: 3226-47-9
• MDL Number: MFCD04614735
• PubChem SID: 164288426
• PubChem CID: 591125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0456288
• LogD (pH = 7.4): 2.0457625
• Log P: 2.0457642
• Molar Refractivity: 49.4286 cm^3
• Polarizability: 18.098858 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%