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

• ChemBase ID: 17292
• Molecular Formular: C5H6N2O2S2
• Molecular Mass: 190.24334
• Monoisotopic Mass: 189.98706944
• SMILES: c1(sc(nn1)C)SCC(=O)O
• Canonical SMILES: Cc1nnc(s1)SCC(=O)O
• InChI: InChI=1S/C5H6N2O2S2/c1-3-6-7-5(11-3)10-2-4(8)9/h2H2,1H3,(H,8,9)
• InChIKey: DJBLVKBSHOUHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
• Synonyms: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid; (5-Methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-acetic acid; [(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetic acid

Database IDs

• CAS Number: 50918-26-8
• MDL Number: MFCD02257969
• PubChem SID: 160980599
• PubChem CID: 589580

CALCULATED PROPERTIES

• Acid pKa: 3.2240002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9059483
• LogD (pH = 7.4): -3.0909815
• Log P: 0.3504732
• Molar Refractivity: 44.2943 cm^3
• Polarizability: 16.467567 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%