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

• ChemBase ID: 269028
• Molecular Formular: C7H6N2OS2
• Molecular Mass: 198.26534
• Monoisotopic Mass: 197.99215482
• SMILES: o1c(=S)[nH]nc1Cc1sccc1
• Canonical SMILES: S=c1[nH]nc(o1)Cc1cccs1
• InChI: InChI=1S/C7H6N2OS2/c11-7-9-8-6(10-7)4-5-2-1-3-12-5/h1-3H,4H2,(H,9,11)
• InChIKey: DUKHEHAKISALTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-ylmethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-(thiophen-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-(thiophen-2-ylmethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD10695607
• PubChem SID: 164324938
• PubChem CID: 43148585

CALCULATED PROPERTIES

• Acid pKa: 6.5380425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4109714
• LogD (pH = 7.4): 1.7890704
• Log P: 2.4445262
• Molar Refractivity: 50.8185 cm^3
• Polarizability: 19.803982 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%