thiane-4-carboxylic acid

• ChemBase ID: 71206
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: S1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCSCC1
• InChI: InChI=1S/C6H10O2S/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: SCKSQOIXSGPVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-4-carboxylic acid
• IUPAC Traditional name: thiane-4-carboxylic acid
• Synonyms: Tetrahydro-2H-thiopyran-4-carboxylic acid; Tetrahydro-2H-thiopyran-4-carboxylic acid 97%; tetrahydrothiopyran-4-carboxylic acid; thiane-4-carboxylic acid

Database IDs

• CAS Number: 89489-53-2
• MDL Number: MFCD09879921
• PubChem SID: 162036808
• PubChem CID: 21598642

CALCULATED PROPERTIES

• Acid pKa: 4.5584116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10162657
• LogD (pH = 7.4): -1.6720296
• Log P: 1.0891342
• Molar Refractivity: 37.372 cm^3
• Polarizability: 14.657268 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 111-112.5°C
• Hydrophobicity(logP): 0.488

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%