[(4-amino-3-ethyl-5-methylphenyl)sulfanyl]formonitrile

• ChemBase ID: 233755
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: C(#N)Sc1cc(c(c(c1)CC)N)C
• Canonical SMILES: N#CSc1cc(CC)c(c(c1)C)N
• InChI: InChI=1S/C10H12N2S/c1-3-8-5-9(13-6-11)4-7(2)10(8)12/h4-5H,3,12H2,1-2H3
• InChIKey: ARNYTCIHTIYQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-amino-3-ethyl-5-methylphenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-amino-3-ethyl-5-methylphenyl)sulfanyl]formonitrile
• Synonyms: 4-amino-3-ethyl-5-methylphenyl thiocyanate

Database IDs

• MDL Number: MFCD00613378
• PubChem SID: 164289665
• PubChem CID: 2330514

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.9131043
• Log P: 2.913131
• Molar Refractivity: 59.3072 cm^3
• Polarizability: 21.580093 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.91102

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%