1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-one

• ChemBase ID: 240261
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: c1(sc2c(c1)CCCC2)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C10H12OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h6H,2-5H2,1H3
• InChIKey: OOVKGAIPPWKBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
• Synonyms: 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01939673
• PubChem SID: 164296171
• PubChem CID: 12231501

CALCULATED PROPERTIES

• Acid pKa: 15.144327
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0284684
• LogD (pH = 7.4): 3.0284684
• Log P: 3.0284684
• Molar Refractivity: 50.771 cm^3
• Polarizability: 19.2049 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%