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

• ChemBase ID: 35359
• Molecular Formular: C7H10ClN3S
• Molecular Mass: 203.6924
• Monoisotopic Mass: 203.02839602
• SMILES: c1(c(nsn1)Cl)N1CCCCC1
• Canonical SMILES: Clc1nsnc1N1CCCCC1
• InChI: InChI=1S/C7H10ClN3S/c8-6-7(10-12-9-6)11-4-2-1-3-5-11/h1-5H2
• InChIKey: UCQNXWQHJHOKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1,2,5-thiadiazol-3-yl)piperidine
• IUPAC Traditional name: 1-(4-chloro-1,2,5-thiadiazol-3-yl)piperidine
• Synonyms: 1-(4-Chloro-1,2,5-thiadiazol-3-yl)piperidine; 3-chloro-4-(piperidin-1-yl)-1,2,5-thiadiazole

Database IDs

• CAS Number: 173053-54-8
• MDL Number: MFCD02050619
• PubChem SID: 160998666
• PubChem CID: 808966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7327855
• LogD (pH = 7.4): 2.732787
• Log P: 2.732787
• Molar Refractivity: 53.5844 cm^3
• Polarizability: 18.932573 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false