3-(3-chlorophenyl)thiomorpholine

• ChemBase ID: 287123
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: Clc1cc(C2NCCSC2)ccc1
• Canonical SMILES: Clc1cccc(c1)C1CSCCN1
• InChI: InChI=1S/C10H12ClNS/c11-9-3-1-2-8(6-9)10-7-13-5-4-12-10/h1-3,6,10,12H,4-5,7H2
• InChIKey: VWWOSKABRMUGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 864685-25-6
• MDL Number: MFCD06657776
• PubChem SID: 180672654
• PubChem CID: 17749977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30280262
• LogD (pH = 7.4): 1.3421918
• Log P: 2.556565
• Molar Refractivity: 59.1411 cm^3
• Polarizability: 23.41042 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%