3-(2-chlorophenyl)thiomorpholine

• ChemBase ID: 76244
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: N1C(c2c(cccc2)Cl)CSCC1
• Canonical SMILES: Clc1ccccc1C1CSCCN1
• InChI: InChI=1S/C10H12ClNS/c11-9-4-2-1-3-8(9)10-7-13-6-5-12-10/h1-4,10,12H,5-7H2
• InChIKey: UXSQOKXSAKGEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)thiomorpholine
• IUPAC Traditional name: 3-(2-chlorophenyl)thiomorpholine
• Synonyms: 3-(2-chlorophenyl) thiomorpholine

Database IDs

• MDL Number: MFCD03002063
• PubChem SID: 162041151
• PubChem CID: 3352511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.112142466
• LogD (pH = 7.4): 1.8456243
• Log P: 2.556565
• Molar Refractivity: 59.1411 cm^3
• Polarizability: 23.414854 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true