3-(4-methylphenyl)thiomorpholine

• ChemBase ID: 275934
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: N1C(c2ccc(cc2)C)CSCC1
• Canonical SMILES: Cc1ccc(cc1)C1NCCSC1
• InChI: InChI=1S/C11H15NS/c1-9-2-4-10(5-3-9)11-8-13-7-6-12-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: NEXJMYXPPQMZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11556322
• PubChem SID: 164331844
• PubChem CID: 54593930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5066763
• LogD (pH = 7.4): 1.0482756
• Log P: 2.465942
• Molar Refractivity: 59.3775 cm^3
• Polarizability: 23.351288 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%