4-amino-3-sulfanylbenzonitrile

• ChemBase ID: 247316
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: N#Cc1cc(c(cc1)N)S
• Canonical SMILES: N#Cc1ccc(c(c1)S)N
• InChI: InChI=1S/C7H6N2S/c8-4-5-1-2-6(9)7(10)3-5/h1-3,10H,9H2
• InChIKey: MXDAYVCCPKGPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-sulfanylbenzonitrile
• IUPAC Traditional name: 4-amino-3-sulfanylbenzonitrile
• Synonyms: 4-amino-3-sulfanylbenzonitrile

Database IDs

• MDL Number: MFCD18826343
• PubChem SID: 164303226
• PubChem CID: 15543936

CALCULATED PROPERTIES

• Acid pKa: 5.713404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.89721316
• LogD (pH = 7.4): -0.15098587
• Log P: 1.0936233
• Molar Refractivity: 44.4898 cm^3
• Polarizability: 16.338554 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.488

Product Information

• Purity: 95%