4-amino-3-methyl-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 174358
• Molecular Formular: C5H12N2O2S
• Molecular Mass: 164.22598
• Monoisotopic Mass: 164.06194863
• SMILES: C1S(=O)(=O)CC(N(C1)N)C
• Canonical SMILES: NN1CCS(=O)(=O)CC1C
• InChI: InChI=1S/C5H12N2O2S/c1-5-4-10(8,9)3-2-7(5)6/h5H,2-4,6H2,1H3
• InChIKey: PKUNWUDZEDWLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methyl-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-amino-3-methyl-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 3-Methylthiomorpholin-4-amine 1,1-Dioxide; 3-Methyl-4-thiomorpholinamine 1,1-Dioxide

Database IDs

• CAS Number: 26494-77-9
• PubChem SID: 164230268
• PubChem CID: 25085699

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0119662
• LogD (pH = 7.4): -1.7946997
• Log P: -1.7910883
• Molar Refractivity: 39.1981 cm^3
• Polarizability: 16.288404 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Yellow Solid