1-(2-methyl-1-benzothiophen-3-yl)ethan-1-one

• ChemBase ID: 307221
• Molecular Formular: C11H10OS
• Molecular Mass: 190.2615
• Monoisotopic Mass: 190.04523594
• SMILES: c1(c(sc2c1cccc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)sc2c1cccc2
• InChI: InChI=1S/C11H10OS/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h3-6H,1-2H3
• InChIKey: TVCALVRNHQYHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1-benzothiophen-3-yl)ethanone
• Synonyms: 1-(2-methyl-1-benzothien-3-yl)ethanone

Database IDs

• CAS Number: 16810-19-8
• MDL Number: MFCD08059890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.052779
• LogD (pH = 7.4): 3.052779
• Log P: 3.052779
• Molar Refractivity: 54.8572 cm^3
• Polarizability: 22.01936 Å^3
• Polar Surface Area: 17.07 Å^2