N-(2,6-dimethylphenyl)-2-sulfanylacetamide

• ChemBase ID: 78792
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: N(c1c(cccc1C)C)C(=O)CS
• Canonical SMILES: SCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C10H13NOS/c1-7-4-3-5-8(2)10(7)11-9(12)6-13/h3-5,13H,6H2,1-2H3,(H,11,12)
• InChIKey: SDOBXTGJZQYLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-sulfanylacetamide
• Synonyms: N1-(2,6-dimethylphenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD00218196
• PubChem SID: 162043555
• PubChem CID: 294409

CALCULATED PROPERTIES

• Acid pKa: 9.447237
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.464319
• LogD (pH = 7.4): 2.4607666
• Log P: 2.4643643
• Molar Refractivity: 58.8326 cm^3
• Polarizability: 21.794783 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true