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

• ChemBase ID: 243546
• Molecular Formular: C7H8O2S2
• Molecular Mass: 188.26722
• Monoisotopic Mass: 187.9965715
• SMILES: s1c(ccc1)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1cccs1
• InChI: InChI=1S/C7H8O2S2/c8-7(9)5-10-4-6-2-1-3-11-6/h1-3H,4-5H2,(H,8,9)
• InChIKey: RGJSUUAQUWWHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49846-99-3
• MDL Number: MFCD06379295
• PubChem SID: 164299456
• PubChem CID: 2579954

CALCULATED PROPERTIES

• Acid pKa: 4.5612035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93879503
• LogD (pH = 7.4): -0.8350446
• Log P: 1.9238055
• Molar Refractivity: 46.8296 cm^3
• Polarizability: 18.133615 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%