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

• ChemBase ID: 25771
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)O
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)O
• InChI: InChI=1S/C10H12O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: AKQCTDMGIZKFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588698-05-9
• MDL Number: MFCD03944879
• PubChem SID: 160989078
• PubChem CID: 4999704

CALCULATED PROPERTIES

• Acid pKa: 3.369439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2986546
• LogD (pH = 7.4): 0.0049833436
• Log P: 3.415423
• Molar Refractivity: 52.173 cm^3
• Polarizability: 19.676218 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.74

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%