2-(2-chlorophenyl)thiomorpholine hydrochloride

• ChemBase ID: 76240
• Molecular Formular: C10H13Cl2NS
• Molecular Mass: 250.18792
• Monoisotopic Mass: 249.01457578
• SMILES: S1C(c2ccccc2Cl)CNCC1.Cl
• Canonical SMILES: Clc1ccccc1C1CNCCS1.Cl
• InChI: InChI=1S/C10H12ClNS.ClH/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10;/h1-4,10,12H,5-7H2;1H
• InChIKey: URFYZGHXGVXXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)thiomorpholine hydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)thiomorpholine hydrochloride
• Synonyms: 2-(2-chlorophenyl) thiomorpholine hydrochloride

Database IDs

• MDL Number: MFCD03840041
• PubChem SID: 162041147
• PubChem CID: 17749818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4804307
• LogD (pH = 7.4): 1.029272
• Log P: 2.530741
• Molar Refractivity: 59.1133 cm^3
• Polarizability: 23.417345 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true