6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 16912
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(c2c(sc1)CC(CC2)C)C(=O)O
• Canonical SMILES: CC1CCc2c(C1)scc2C(=O)O
• InChI: InChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: SPYKIQRRGBUFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid; 6-Methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 438213-69-5
• MDL Number: MFCD03296469
• PubChem SID: 160980219
• PubChem CID: 4746853

CALCULATED PROPERTIES

• Acid pKa: 3.5379398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3278122
• LogD (pH = 7.4): -0.080720715
• Log P: 3.2829833
• Molar Refractivity: 52.3889 cm^3
• Polarizability: 19.67135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.74

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%