1-[(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

• ChemBase ID: 311135
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: c1(nc2c(n1C)ccc(c2)OC)SCC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(n2C)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C15H20N2O2S/c1-15(2,3)13(18)9-20-14-16-11-8-10(19-5)6-7-12(11)17(14)4/h6-8H,9H2,1-5H3
• InChIKey: VGIUEAVXLPQMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-[(5-methoxy-1-methyl-1,3-benzodiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
• Synonyms: 1-[(5-methoxy-1-methyl-1H-benzimidazol-2-yl)thio]-3,3-dimethylbutan-2-one

Database IDs

• CAS Number: 302929-96-0
• MDL Number: MFCD00968035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8917553
• LogD (pH = 7.4): 3.93323
• Log P: 3.9337873
• Molar Refractivity: 82.0463 cm^3
• Polarizability: 33.112785 Å^3
• Polar Surface Area: 44.12 Å^2