5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid

• ChemBase ID: 238594
• Molecular Formular: C8H10O2S2
• Molecular Mass: 202.2938
• Monoisotopic Mass: 202.01222156
• SMILES: c1(sc(c(c1)CSC)C)C(=O)O
• Canonical SMILES: CSCc1cc(sc1C)C(=O)O
• InChI: InChI=1S/C8H10O2S2/c1-5-6(4-11-2)3-7(12-5)8(9)10/h3H,4H2,1-2H3,(H,9,10)
• InChIKey: QIJGPJZVZPAKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid
• Synonyms: 5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD22375418
• PubChem SID: 164294504
• PubChem CID: 71756198

CALCULATED PROPERTIES

• Acid pKa: 3.3694053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9437994
• LogD (pH = 7.4): -0.3498478
• Log P: 3.0605998
• Molar Refractivity: 52.7559 cm^3
• Polarizability: 19.874062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.846

Product Information

• Purity: 95%