3-[(2-aminophenyl)sulfanyl]propanamide

• ChemBase ID: 269985
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=O)(CCSc1c(N)cccc1)N
• Canonical SMILES: NC(=O)CCSc1ccccc1N
• InChI: InChI=1S/C9H12N2OS/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6,10H2,(H2,11,12)
• InChIKey: SNUPICSZLGBGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)sulfanyl]propanamide
• IUPAC Traditional name: 3-[(2-aminophenyl)sulfanyl]propanamide
• Synonyms: 3-[(2-aminophenyl)sulfanyl]propanamide

Database IDs

• MDL Number: MFCD11206112
• PubChem SID: 164325895
• PubChem CID: 43152560

CALCULATED PROPERTIES

• Acid pKa: 16.394533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.57221603
• LogD (pH = 7.4): 0.5767543
• Log P: 0.57681245
• Molar Refractivity: 56.1727 cm^3
• Polarizability: 21.245098 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.176

Product Information

• Purity: 95%