3-methyl-1λ4,4-thiomorpholin-1-one

• ChemBase ID: 277292
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: S1(=O)CC(NCC1)C
• Canonical SMILES: CC1NCCS(=O)C1
• InChI: InChI=1S/C5H11NOS/c1-5-4-8(7)3-2-6-5/h5-6H,2-4H2,1H3
• InChIKey: MPRSVGXQKWSDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1λ^4,4-thiomorpholin-1-one
• IUPAC Traditional name: 3-methyl-1λ^4,4-thiomorpholin-1-one
• Synonyms: 3-methyl-1$l^{4},4-thiomorpholin-1-one

Database IDs

• MDL Number: MFCD19982364
• PubChem SID: 164333202
• PubChem CID: 12600303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3735638
• LogD (pH = 7.4): -1.6884325
• Log P: -1.2228405
• Molar Refractivity: 36.0648 cm^3
• Polarizability: 14.355868 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.771

Product Information

• Purity: 95%