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

• ChemBase ID: 232560
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: C(#N)Sc1cc(c(cc1)N)C
• Canonical SMILES: N#CSc1ccc(c(c1)C)N
• InChI: InChI=1S/C8H8N2S/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4H,10H2,1H3
• InChIKey: RCBONENBHJLSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33192-10-8
• MDL Number: MFCD00462863
• PubChem SID: 164288470
• PubChem CID: 4644030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9522089
• LogD (pH = 7.4): 1.955104
• Log P: 1.955141
• Molar Refractivity: 49.665 cm^3
• Polarizability: 17.972301 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%