thiane-3-carboxylic acid

• ChemBase ID: 63874
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: C1CC(CSC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCSC1
• InChI: InChI=1S/C6H10O2S/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8)
• InChIKey: DCMOTEAFHXHTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-3-carboxylic acid
• IUPAC Traditional name: thiane-3-carboxylic acid
• Synonyms: thiane-3-carboxylic acid; Tetrahydro-2H-thiopyran-3-carboxylic acid

Database IDs

• CAS Number: 161404-76-8
• MDL Number: MFCD14584577
• PubChem SID: 162029613
• PubChem CID: 19010951

CALCULATED PROPERTIES

• Acid pKa: 4.5464873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24685004
• LogD (pH = 7.4): -1.5259762
• Log P: 1.2450417
• Molar Refractivity: 37.218 cm^3
• Polarizability: 14.657507 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.895

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%