2-[(thiophen-3-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 250500
• Molecular Formular: C7H8O2S2
• Molecular Mass: 188.26722
• Monoisotopic Mass: 187.9965715
• SMILES: c1(cscc1)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1cscc1
• InChI: InChI=1S/C7H8O2S2/c8-7(9)5-11-4-6-1-2-10-3-6/h1-3H,4-5H2,(H,8,9)
• InChIKey: DSWBMKLXQKVTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(thiophen-3-ylmethyl)sulfanyl]acetic acid
• Synonyms: [(thien-3-ylmethyl)thio]acetic acid

Database IDs

• CAS Number: 16401-41-5
• MDL Number: MFCD07348578
• PubChem SID: 164306410
• PubChem CID: 37150

CALCULATED PROPERTIES

• Acid pKa: 4.5912232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83310384
• LogD (pH = 7.4): -0.94244903
• Log P: 1.791366
• Molar Refractivity: 46.8915 cm^3
• Polarizability: 18.131214 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%