2-[(1,1-dioxo-1λ6-thiolan-3-yl)sulfanyl]acetic acid

• ChemBase ID: 249819
• Molecular Formular: C6H10O4S2
• Molecular Mass: 210.2712
• Monoisotopic Mass: 210.0020508
• SMILES: S1(=O)(=O)CC(SCC(=O)O)CC1
• Canonical SMILES: OC(=O)CSC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H10O4S2/c7-6(8)3-11-5-1-2-12(9,10)4-5/h5H,1-4H2,(H,7,8)
• InChIKey: AJTOTGKRRDVGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1,1-dioxo-1λ^6-thiolan-3-yl)sulfanyl]acetic acid
• Synonyms: [(1,1-dioxidotetrahydrothien-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD07324740
• PubChem SID: 164305729
• PubChem CID: 2802503

CALCULATED PROPERTIES

• Acid pKa: 3.5317678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0763104
• LogD (pH = 7.4): -4.4808497
• Log P: -1.1151972
• Molar Refractivity: 45.8503 cm^3
• Polarizability: 18.97096 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.199

Product Information

• Purity: 95%