3-chloro-4-(pyrrolidin-1-yl)-1,2,5-thiadiazole

• ChemBase ID: 121557
• Molecular Formular: C6H8ClN3S
• Molecular Mass: 189.66582
• Monoisotopic Mass: 189.01274595
• SMILES: c1(c(nsn1)Cl)N1CCCC1
• Canonical SMILES: Clc1nsnc1N1CCCC1
• InChI: InChI=1S/C6H8ClN3S/c7-5-6(9-11-8-5)10-3-1-2-4-10/h1-4H2
• InChIKey: LQKNJGKYVMMIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyrrolidin-1-yl)-1,2,5-thiadiazole
• IUPAC Traditional name: 3-chloro-4-(pyrrolidin-1-yl)-1,2,5-thiadiazole
• Synonyms: 3-chloro-4-(pyrrolidin-1-yl)-1,2,5-thiadiazole

Database IDs

• PubChem SID: 162215910
• PubChem CID: 1994291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2882168
• LogD (pH = 7.4): 2.2882183
• Log P: 2.2882183
• Molar Refractivity: 48.9834 cm^3
• Polarizability: 17.11452 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true