thiane-2-carboxylic acid

• ChemBase ID: 238163
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: C(=O)(C1SCCCC1)O
• Canonical SMILES: OC(=O)C1CCCCS1
• InChI: InChI=1S/C6H10O2S/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)
• InChIKey: ONPZMTBFHFTVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-2-carboxylic acid
• IUPAC Traditional name: thiane-2-carboxylic acid
• Synonyms: thiane-2-carboxylic acid

Database IDs

• MDL Number: MFCD18815183
• PubChem SID: 164294073
• PubChem CID: 19010944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20118365
• LogD (pH = 7.4): -1.5525231
• Log P: 1.3487734
• Molar Refractivity: 37.0604 cm^3
• Polarizability: 14.661492 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.382676

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%