3-(4-chlorophenyl)thiomorpholine

• ChemBase ID: 275779
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: N1C(c2ccc(cc2)Cl)CSCC1
• Canonical SMILES: Clc1ccc(cc1)C1NCCSC1
• InChI: InChI=1S/C10H12ClNS/c11-9-3-1-8(2-4-9)10-7-13-6-5-12-10/h1-4,10,12H,5-7H2
• InChIKey: DUVLSFRFDBIYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)thiomorpholine
• IUPAC Traditional name: 3-(4-chlorophenyl)thiomorpholine
• Synonyms: 3-(4-chlorophenyl)thiomorpholine

Database IDs

• MDL Number: MFCD11557769
• PubChem SID: 164331689
• PubChem CID: 49756522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32291937
• LogD (pH = 7.4): 1.3095896
• Log P: 2.556565
• Molar Refractivity: 59.1411 cm^3
• Polarizability: 23.409756 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%