1,1-dioxo-1λ6,4-thiomorpholine-4-carboxamide

• ChemBase ID: 237753
• Molecular Formular: C5H10N2O3S
• Molecular Mass: 178.2095
• Monoisotopic Mass: 178.04121319
• SMILES: S1(=O)(=O)CCN(C(=O)N)CC1
• Canonical SMILES: NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H10N2O3S/c6-5(8)7-1-3-11(9,10)4-2-7/h1-4H2,(H2,6,8)
• InChIKey: ORLQNPNTGFXFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6,4-thiomorpholine-4-carboxamide
• IUPAC Traditional name: 1,1-dioxo-1λ^6,4-thiomorpholine-4-carboxamide
• Synonyms: 1,1-dioxo-1$l^{6},4-thiomorpholine-4-carboxamide

Database IDs

• MDL Number: MFCD12142631
• PubChem SID: 164293663
• PubChem CID: 43581600

CALCULATED PROPERTIES

• Acid pKa: 15.02136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.256125
• LogD (pH = 7.4): -2.256125
• Log P: -2.256125
• Molar Refractivity: 38.5378 cm^3
• Polarizability: 15.903244 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.585

Product Information

• Purity: 95%