2-phenylthiomorpholine

• ChemBase ID: 276487
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: S1C(c2ccccc2)CNCC1
• Canonical SMILES: N1CCSC(C1)c1ccccc1
• InChI: InChI=1S/C10H13NS/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-5,10-11H,6-8H2
• InChIKey: SRYHBJDVLOEJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03002053
• PubChem SID: 164332397
• PubChem CID: 5004199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1371784
• LogD (pH = 7.4): 0.29088366
• Log P: 1.9266963
• Molar Refractivity: 54.3085 cm^3
• Polarizability: 21.58842 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%