4-amino-2-(ethylsulfanyl)benzamide

• ChemBase ID: 36174
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(c(cc(cc1)N)SCC)C(=O)N
• Canonical SMILES: CCSc1cc(N)ccc1C(=O)N
• InChI: InChI=1S/C9H12N2OS/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2,10H2,1H3,(H2,11,12)
• InChIKey: SOENBGCLPZAHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(ethylsulfanyl)benzamide
• IUPAC Traditional name: 4-amino-2-(ethylsulfanyl)benzamide
• Synonyms: 4-Amino-2-(ethylthio)benzamide

Database IDs

• MDL Number: MFCD12027519
• PubChem SID: 160999481
• PubChem CID: 25219904

CALCULATED PROPERTIES

• Acid pKa: 14.724879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.87433815
• LogD (pH = 7.4): 0.87618375
• Log P: 0.8762073
• Molar Refractivity: 57.3935 cm^3
• Polarizability: 21.030874 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false