2-(thiomorpholin-4-yl)cyclohexan-1-one

• ChemBase ID: 241548
• Molecular Formular: C10H17NOS
• Molecular Mass: 199.31308
• Monoisotopic Mass: 199.10308517
• SMILES: N1(C2C(=O)CCCC2)CCSCC1
• Canonical SMILES: O=C1CCCCC1N1CCSCC1
• InChI: InChI=1S/C10H17NOS/c12-10-4-2-1-3-9(10)11-5-7-13-8-6-11/h9H,1-8H2
• InChIKey: NUMHVMMCNPVKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)cyclohexan-1-one
• Synonyms: 2-(thiomorpholin-4-yl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD16164522
• PubChem SID: 164297458
• PubChem CID: 62053314

CALCULATED PROPERTIES

• Acid pKa: 19.284836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18393622
• LogD (pH = 7.4): 1.3982701
• Log P: 1.6870337
• Molar Refractivity: 56.8265 cm^3
• Polarizability: 22.35064 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%