2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 74140
• Molecular Formular: C4H4N2O2S3
• Molecular Mass: 208.28176
• Monoisotopic Mass: 207.94349038
• SMILES: n1c(SCC(=O)O)sc(n1)S
• Canonical SMILES: OC(=O)CSc1nnc(s1)S
• InChI: InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)
• InChIKey: UJBXVTJYSIDCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• Synonyms: (5-Mercapto-1,3,4-thiadiazol-2-ylthio)acetic acid; 2-[(5-mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid; [(5-Sulphanyl-1,3,4-thiadiazol-2-yl)sulphanyl]acetic acid, [(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid; [(5-Thio-1,3,4-thiadiazol-2-yl)thio]acetic acid 98+%; [(5-mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid; (5-巯基-1,3,4-噻二唑-2-基硫代)乙酸

Database IDs

• CAS Number: 53723-88-9
• EC Number: 258-728-1
• MDL Number: MFCD00129970
• PubChem SID: 162039059
• PubChem CID: 1714399

CALCULATED PROPERTIES

• Acid pKa: 2.8557737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.632352
• LogD (pH = 7.4): -3.3608582
• Log P: 1.0048656
• Molar Refractivity: 47.3367 cm^3
• Polarizability: 17.802843 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 165-169°C
• Hydrophobicity(logP): -0.207

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%