2-methylthiomorpholin-3-one

• ChemBase ID: 270247
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C1(=O)NCCSC1C
• Canonical SMILES: O=C1NCCSC1C
• InChI: InChI=1S/C5H9NOS/c1-4-5(7)6-2-3-8-4/h4H,2-3H2,1H3,(H,6,7)
• InChIKey: JFQNETYDIXLTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiomorpholin-3-one
• IUPAC Traditional name: 2-methylthiomorpholin-3-one
• Synonyms: 2-methyl-3-thiomorpholinone; 2-methylthiomorpholin-3-one

Database IDs

• CAS Number: 69226-20-6
• MDL Number: MFCD01680322
• PubChem SID: 164326157
• PubChem CID: 95528

CALCULATED PROPERTIES

• Acid pKa: 14.416784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.05548376
• LogD (pH = 7.4): -0.055483792
• Log P: -0.055483755
• Molar Refractivity: 34.5709 cm^3
• Polarizability: 13.500179 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%