1-(3,4-dimethyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 120572
• Molecular Formular: C7H9NOS2
• Molecular Mass: 187.28246
• Monoisotopic Mass: 187.01255591
• SMILES: c1(sc(=S)n(c1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(=S)n(c1C)C
• InChI: InChI=1S/C7H9NOS2/c1-4-6(5(2)9)11-7(10)8(4)3/h1-3H3
• InChIKey: PEBZNWZQGFTIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(3,4-dimethyl-2-thioxo-2,3-dihydrothiazol-5-yl)ethanone

Database IDs

• PubChem SID: 162214925
• PubChem CID: 753516

CALCULATED PROPERTIES

• Acid pKa: 18.924257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7155848
• LogD (pH = 7.4): 1.7155848
• Log P: 1.7155848
• Molar Refractivity: 54.4012 cm^3
• Polarizability: 20.403168 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true