thiomorpholin-3-one

• ChemBase ID: 113333
• Molecular Formular: C4H7NOS
• Molecular Mass: 117.16948
• Monoisotopic Mass: 117.02483485
• SMILES: C1(=O)NCCSC1
• Canonical SMILES: O=C1CSCCN1
• InChI: InChI=1S/C4H7NOS/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
• InChIKey: HBDDRESWUAFAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholin-3-one
• IUPAC Traditional name: 1,4-tetrahydrothiazine-3-one
• Synonyms: Thiomorpholin-3-one

Database IDs

• CAS Number: 20196-21-8
• MDL Number: MFCD00152870
• PubChem SID: 162098544
• PubChem CID: 88402

CALCULATED PROPERTIES

• Acid pKa: 14.3378525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.624248
• LogD (pH = 7.4): -0.624248
• Log P: -0.624248
• Molar Refractivity: 30.077 cm^3
• Polarizability: 11.667622 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.381
• Hydrophobicity(logP): -0.231

Product Information

• Purity: 95%; 95+%; 97%