2-[(1,3-thiazol-4-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 242000
• Molecular Formular: C6H7NO2S2
• Molecular Mass: 189.25528
• Monoisotopic Mass: 188.99182047
• SMILES: n1c(csc1)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1cscn1
• InChI: InChI=1S/C6H7NO2S2/c8-6(9)3-10-1-5-2-11-4-7-5/h2,4H,1,3H2,(H,8,9)
• InChIKey: ZSBUPURMNJXHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-thiazol-4-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1,3-thiazol-4-ylmethyl)sulfanyl]acetic acid
• Synonyms: 2-[(1,3-thiazol-4-ylmethyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD11171028
• PubChem SID: 164297910
• PubChem CID: 28781993

CALCULATED PROPERTIES

• Acid pKa: 3.8974445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1434007
• LogD (pH = 7.4): -2.7106583
• Log P: 0.37966794
• Molar Refractivity: 44.5703 cm^3
• Polarizability: 17.31296 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.417

Product Information

• Purity: 95%