4-(2-chloropyrimidin-4-yl)thiomorpholine

• ChemBase ID: 124605
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: n1c(N2CCSCC2)ccnc1Cl
• Canonical SMILES: Clc1nccc(n1)N1CCSCC1
• InChI: InChI=1S/C8H10ClN3S/c9-8-10-2-1-7(11-8)12-3-5-13-6-4-12/h1-2H,3-6H2
• InChIKey: RPWSDNURTKMYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropyrimidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(2-chloropyrimidin-4-yl)thiomorpholine
• Synonyms: 4-(2-chloropyrimidin-4-yl)thiomorpholine

Database IDs

• PubChem SID: 162218958
• PubChem CID: 13340660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.021468
• LogD (pH = 7.4): 2.02194
• Log P: 2.021946
• Molar Refractivity: 58.3231 cm^3
• Polarizability: 21.401253 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true