methyl 5-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}furan-2-carboxylate

• ChemBase ID: 234795
• Molecular Formular: C9H8N2O3S3
• Molecular Mass: 288.36642
• Monoisotopic Mass: 287.96970513
• SMILES: s1c(nnc1S)SCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CSc1nnc(s1)S
• InChI: InChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3H,4H2,1H3,(H,10,15)
• InChIKey: NQKJCPUZVXUGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}furan-2-carboxylate
• Synonyms: methyl 5-{[(5-mercapto-1,3,4-thiadiazol-2-yl)thio]methyl}-2-furoate

Database IDs

• MDL Number: MFCD06357811
• PubChem SID: 164290705
• PubChem CID: 2512344

CALCULATED PROPERTIES

• Acid pKa: 6.2198243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2140458
• LogD (pH = 7.4): 1.273975
• Log P: 2.2867286
• Molar Refractivity: 70.214 cm^3
• Polarizability: 26.285498 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%