3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine

• ChemBase ID: 118282
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: c1(nnc(s1)C)C1CNCCC1
• Canonical SMILES: Cc1nnc(s1)C1CCCNC1
• InChI: InChI=1S/C8H13N3S/c1-6-10-11-8(12-6)7-3-2-4-9-5-7/h7,9H,2-5H2,1H3
• InChIKey: ADOWKTCTHGQHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine
• IUPAC Traditional name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine
• Synonyms: 3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine

Database IDs

• CAS Number: 933705-14-7
• MDL Number: MFCD16653391
• PubChem SID: 162089759
• PubChem CID: 45496749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8855572
• LogD (pH = 7.4): -1.6475039
• Log P: 0.2539067
• Molar Refractivity: 50.5482 cm^3
• Polarizability: 18.942398 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.679

Product Information

• Purity: 95+%