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

• ChemBase ID: 34436
• Molecular Formular: C6H8N2O2S2
• Molecular Mass: 204.26992
• Monoisotopic Mass: 204.00271951
• SMILES: s1c(nnc1C)SCCC(=O)O
• Canonical SMILES: Cc1nnc(s1)SCCC(=O)O
• InChI: InChI=1S/C6H8N2O2S2/c1-4-7-8-6(12-4)11-3-2-5(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: BZEBUBGIZUJFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869943-40-8
• MDL Number: MFCD04971051
• PubChem SID: 160997743
• PubChem CID: 19621390

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.5530772
• Log P: 0.79504186
• Molar Refractivity: 48.8953 cm^3
• Polarizability: 18.275852 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5860786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1145198

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false