N,N-dimethyl-2-sulfanylbenzamide

• ChemBase ID: 796239
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1(c(cccc1)S)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccccc1S)C
• InChI: InChI=1S/C9H11NOS/c1-10(2)9(11)7-5-3-4-6-8(7)12/h3-6,12H,1-2H3
• InChIKey: FXRWSGAWEVMMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-sulfanylbenzamide
• IUPAC Traditional name: N,N-dimethyl-2-sulfanylbenzamide
• Synonyms: 2-mercapto-N,N-dimethylbenzamide

Database IDs

• CAS Number: 20877-02-5

CALCULATED PROPERTIES

• Acid pKa: 6.0763373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2665634
• LogD (pH = 7.4): 0.27340767
• Log P: 1.3644454
• Molar Refractivity: 52.9396 cm^3
• Polarizability: 19.885172 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%