2-[(1,2-dicarboxyethyl)sulfanyl]butanedioic acid

• ChemBase ID: 301928
• Molecular Formular: C8H10O8S
• Molecular Mass: 266.2252
• Monoisotopic Mass: 266.00963828
• SMILES: C(C(C(=O)O)SC(CC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(CC(=O)O)SC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
• InChIKey: SASYRHXVHLPMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2-dicarboxyethyl)sulfanyl]butanedioic acid
• IUPAC Traditional name: 2-[(1,2-dicarboxyethyl)sulfanyl]butanedioic acid
• Synonyms: Thiodisuccinic acid; 硫代二琥珀酸

Database IDs

• CAS Number: 4917-76-4
• EC Number: 225-544-8
• MDL Number: MFCD00020502
• Beilstein Number: 1804352

CALCULATED PROPERTIES

• Acid pKa: 3.0899055
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.7106996
• LogD (pH = 7.4): -11.805032
• Log P: -0.589217
• Molar Refractivity: 52.4147 cm^3
• Polarizability: 21.129173 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 208°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%