1-(morpholin-4-yl)-2-[4-(propan-2-yl)phenyl]ethane-1-thione

• ChemBase ID: 239966
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: C(=S)(N1CCOCC1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC(=S)N1CCOCC1)C
• InChI: InChI=1S/C15H21NOS/c1-12(2)14-5-3-13(4-6-14)11-15(18)16-7-9-17-10-8-16/h3-6,12H,7-11H2,1-2H3
• InChIKey: CNWUJNKCRLWVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-2-[4-(propan-2-yl)phenyl]ethane-1-thione
• IUPAC Traditional name: 2-(4-isopropylphenyl)-1-(morpholin-4-yl)ethanethione
• Synonyms: 1-(morpholin-4-yl)-2-[4-(propan-2-yl)phenyl]ethane-1-thione

Database IDs

• MDL Number: MFCD00230092
• PubChem SID: 164295876
• PubChem CID: 4626534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1677818
• LogD (pH = 7.4): 3.1677818
• Log P: 3.1677818
• Molar Refractivity: 80.2374 cm^3
• Polarizability: 31.386917 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%