2-sulfanylbutanedioic acid

• ChemBase ID: 82166
• Molecular Formular: C4H6O4S
• Molecular Mass: 150.15304
• Monoisotopic Mass: 149.99867967
• SMILES: O=C(C(CC(=O)O)S)O
• Canonical SMILES: OC(=O)CC(C(=O)O)S
• InChI: InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
• InChIKey: NJRXVEJTAYWCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylbutanedioic acid
• IUPAC Traditional name: mercaptosuccinic acid
• Synonyms: Thiomalic acid; 2-Thiosuccinic acid; 2-mercaptosuccinic acid; MERCAPTOSUCCINIC ACID; Mercaptosuccinic acid; Thiomalic acid; 硫代苹果酸; 巯基丁二酸

Database IDs

• CAS Number: 70-49-5
• EC Number: 200-736-4
• MDL Number: MFCD00004860
• Beilstein Number: 1099858
• Merck Index: 149343
• PubChem SID: 24889100; 24897082; 162069285
• PubChem CID: 6268
• CHEBI ID: 38705
• Chemspider ID: 6032
• Wikipedia Title: Thiomalic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.651373
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.28383
• LogD (pH = 7.4): -5.422789
• Log P: -0.06982796
• Molar Refractivity: 31.0022 cm^3
• Polarizability: 12.418646 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-157°C; 150-154 °C; 150-154°C; 150-157°C; 155-157 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful/Irritant/Stench
• RTECS: WM8225000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: 22-36/37/38; R:34
• Safety Statements: 26-36; 26-36/37; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 97%; 98%
• Grade: ReagentPlus®
• Linear Formula: HOOCCH(SH)CH2COOH

DETAILS

MP Biomedicals - 05208924

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02103313

Crystalline

Sigma Aldrich - M6182

Packaging
25, 100, 500 g in glass bottle

Sigma Aldrich - 88460

Packaging
100, 500 g in glass bottle
Legal Information
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