5-(thiophen-3-ylmethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 101975
• Molecular Formular: C7H6N2OS2
• Molecular Mass: 198.26534
• Monoisotopic Mass: 197.99215482
• SMILES: o1c(nnc1Cc1cscc1)S
• Canonical SMILES: Sc1nnc(o1)Cc1cscc1
• InChI: InChI=1S/C7H6N2OS2/c11-7-9-8-6(10-7)3-5-1-2-12-4-5/h1-2,4H,3H2,(H,9,11)
• InChIKey: ODOHSFWIZDHFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-ylmethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(thiophen-3-ylmethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3-thienylmethyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 262856-02-0
• MDL Number: MFCD01765368
• PubChem SID: 162089204
• PubChem CID: 2744193

CALCULATED PROPERTIES

• Acid pKa: 6.6782045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4431707
• LogD (pH = 7.4): 0.7510081
• Log P: 1.4699892
• Molar Refractivity: 50.7351 cm^3
• Polarizability: 18.5969 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%