4-(6-chloropyridazin-3-yl)thiomorpholine

• ChemBase ID: 123705
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: n1c(N2CCSCC2)ccc(n1)Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C8H10ClN3S/c9-7-1-2-8(11-10-7)12-3-5-13-6-4-12/h1-2H,3-6H2
• InChIKey: DCKGDNDIGVZXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridazin-3-yl)thiomorpholine
• IUPAC Traditional name: 4-(6-chloropyridazin-3-yl)thiomorpholine
• Synonyms: 4-(6-chloropyridazin-3-yl)thiomorpholine; 4-(6-chloro-3-pyridazinyl)thiomorpholine

Database IDs

• CAS Number: 56392-82-6
• MDL Number: MFCD11205577
• PubChem SID: 162218058
• PubChem CID: 12237590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6635017
• LogD (pH = 7.4): 1.6636832
• Log P: 1.6636854
• Molar Refractivity: 59.7327 cm^3
• Polarizability: 21.351309 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true