1,4-dithiane-2-carboxylic acid

• ChemBase ID: 251434
• Molecular Formular: C5H8O2S2
• Molecular Mass: 164.24582
• Monoisotopic Mass: 163.9965715
• SMILES: C1(C(=O)O)SCCSC1
• Canonical SMILES: OC(=O)C1CSCCS1
• InChI: InChI=1S/C5H8O2S2/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
• InChIKey: NRMVLYRYIONMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dithiane-2-carboxylic acid
• IUPAC Traditional name: 1,4-dithiane-2-carboxylic acid
• Synonyms: 1,4-dithiane-2-carboxylic acid

Database IDs

• MDL Number: MFCD06208462
• PubChem SID: 164307344
• PubChem CID: 20547426

CALCULATED PROPERTIES

• Acid pKa: 4.1689816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64442575
• LogD (pH = 7.4): -2.3506618
• Log P: 0.7036585
• Molar Refractivity: 40.4325 cm^3
• Polarizability: 15.900378 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 0.594

Product Information

• Purity: 95%