1,3-dithiolane-2-carboxylic acid

• ChemBase ID: 238168
• Molecular Formular: C4H6O2S2
• Molecular Mass: 150.21924
• Monoisotopic Mass: 149.98092143
• SMILES: C1(C(=O)O)SCCS1
• Canonical SMILES: OC(=O)C1SCCS1
• InChI: InChI=1S/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6)
• InChIKey: DSOVOUOPKYLGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dithiolane-2-carboxylic acid
• IUPAC Traditional name: 1,3-dithiolane-2-carboxylic acid
• Synonyms: 1,3-dithiolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD16876613
• PubChem SID: 164294078
• PubChem CID: 243349

CALCULATED PROPERTIES

• Acid pKa: 3.834979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8270032
• LogD (pH = 7.4): -2.4045527
• Log P: 0.8414161
• Molar Refractivity: 35.5377 cm^3
• Polarizability: 14.08568 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%