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

• ChemBase ID: 239934
• Molecular Formular: C5H6N2O2S3
• Molecular Mass: 222.30834
• Monoisotopic Mass: 221.95914044
• SMILES: s1c(nnc1S)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nnc(s1)S
• InChI: InChI=1S/C5H6N2O2S3/c1-9-3(8)2-11-5-7-6-4(10)12-5/h2H2,1H3,(H,6,10)
• InChIKey: NBWYIYZKINGBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
• Synonyms: methyl 2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

Database IDs

• MDL Number: MFCD03818361
• PubChem SID: 164295844
• PubChem CID: 1391491

CALCULATED PROPERTIES

• Acid pKa: 6.5055995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1114768
• LogD (pH = 7.4): 0.31612432
• Log P: 1.1507597
• Molar Refractivity: 52.1058 cm^3
• Polarizability: 19.845688 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%