2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

• ChemBase ID: 106729
• Molecular Formular: C5H5NO3S2
• Molecular Mass: 191.2281
• Monoisotopic Mass: 190.97108503
• SMILES: OC(=O)CN1C(=O)CSC1=S
• Canonical SMILES: OC(=O)CN1C(=S)SCC1=O
• InChI: InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
• InChIKey: JGRMXPSUZIYDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
• IUPAC Traditional name: (4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
• Synonyms: N-CARBOXYMETHYLRHODANINE; 2-(4-oxo-2-thioxothiazolidin-3-yl)acetic acid; Rhodanine-3-acetic acid; 2-Thioxo-4-thiazolidinone-3-acetic acid; (4-Oxo-2-thioxothiazolidin-3-yl)acetic acid; Rhodanine-3-acetic acid; Rhodanine-3-acetic acid; 4-Oxo-2-thioxo-3-thiazolidinylacetic acid; 罗丹宁-3-乙酸; 绕丹宁-3-乙酸; 3-羧甲基绕丹宁

Database IDs

• CAS Number: 5718-83-2
• EC Number: 227-220-1
• MDL Number: MFCD00005491
• Beilstein Number: 149513
• PubChem SID: 24886905; 24861511; 24899344; 162087316
• PubChem CID: 79793

CALCULATED PROPERTIES

• Acid pKa: 3.6150243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5670974
• LogD (pH = 7.4): -3.0239727
• Log P: 0.31376472
• Molar Refractivity: 44.5118 cm^3
• Polarizability: 17.560373 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 145-148°C; 146-149 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (T); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H5NO3S2

DETAILS

MP Biomedicals - 05201221

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 347558

Packaging
5 g in glass bottle

Sigma Aldrich - R1102

Packaging
25 g in glass bottle