1,3-dithiane-2-carboxylic acid

• ChemBase ID: 310083
• Molecular Formular: C5H8O2S2
• Molecular Mass: 164.24582
• Monoisotopic Mass: 163.9965715
• SMILES: C1(C(=O)O)SCCCS1
• Canonical SMILES: OC(=O)C1SCCCS1
• InChI: InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
• InChIKey: BZBYEAWKJNCPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20461-89-6
• MDL Number: MFCD07368267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31825656
• LogD (pH = 7.4): -1.9588475
• Log P: 1.2131908
• Molar Refractivity: 40.0951 cm^3
• Polarizability: 15.909838 Å^3
• Polar Surface Area: 37.3 Å^2