2-benzylthiomorpholine

• ChemBase ID: 279392
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: S1C(Cc2ccccc2)CNCC1
• Canonical SMILES: N1CCSC(C1)Cc1ccccc1
• InChI: InChI=1S/C11H15NS/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-5,11-12H,6-9H2
• InChIKey: IIMUARVOSAPLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylthiomorpholine
• IUPAC Traditional name: 2-benzylthiomorpholine
• Synonyms: 2-benzylthiomorpholine

Database IDs

• MDL Number: MFCD20441538
• PubChem SID: 164335302
• PubChem CID: 21444292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.89920443
• LogD (pH = 7.4): 0.41558072
• Log P: 2.2153575
• Molar Refractivity: 59.0635 cm^3
• Polarizability: 23.356106 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.473

Product Information

• Purity: 95%