4-hydroxythiane-4-carboxylic acid

• ChemBase ID: 245080
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: C(=O)(C1(CCSCC1)O)O
• Canonical SMILES: OC(=O)C1(O)CCSCC1
• InChI: InChI=1S/C6H10O3S/c7-5(8)6(9)1-3-10-4-2-6/h9H,1-4H2,(H,7,8)
• InChIKey: FZYKJBAASYSRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxythiane-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxythiane-4-carboxylic acid
• Synonyms: 4-hydroxythiane-4-carboxylic acid

Database IDs

• MDL Number: MFCD14628640
• PubChem SID: 164300990
• PubChem CID: 61338558

CALCULATED PROPERTIES

• Acid pKa: 3.8431015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6203653
• LogD (pH = 7.4): -3.2018435
• Log P: 0.040213622
• Molar Refractivity: 38.8388 cm^3
• Polarizability: 15.332362 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.461

Product Information

• Purity: 95%