5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 306448
• Molecular Formular: C12H16O2S
• Molecular Mass: 224.31924
• Monoisotopic Mass: 224.08710075
• SMILES: c1(sc2c(c1)CC(CC2)CCC)C(=O)O
• Canonical SMILES: CCCC1CCc2c(C1)cc(s2)C(=O)O
• InChI: InChI=1S/C12H16O2S/c1-2-3-8-4-5-10-9(6-8)7-11(15-10)12(13)14/h7-8H,2-6H2,1H3,(H,13,14)
• InChIKey: MEDWTNRKBDWLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 667436-13-7
• MDL Number: MFCD03900514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1877832
• LogD (pH = 7.4): 0.89411855
• Log P: 4.30456
• Molar Refractivity: 61.375 cm^3
• Polarizability: 23.341555 Å^3
• Polar Surface Area: 37.3 Å^2