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

• ChemBase ID: 281431
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: S1(=O)(=O)CCN(CC1)N
• Canonical SMILES: NN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C4H10N2O2S/c5-6-1-3-9(7,8)4-2-6/h1-5H2
• InChIKey: YDKNASMIEZGJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1λ^6,4-thiomorpholine-1,1-dione; 4-amino-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-amino-1λ^6,4-thiomorpholine-1,1-dione; 4-amino-1λ^6-thiomorpholine-1,1-dione
• Synonyms: thiomorpholin-4-amine 1,1-dioxide; 4-AMinothioMorpholine 1,1-dioxide

Database IDs

• CAS Number: 26494-76-8
• MDL Number: MFCD08276264
• PubChem SID: 180666962
• PubChem CID: 12708263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3893237
• LogD (pH = 7.4): -2.2104948
• Log P: -2.2076633
• Molar Refractivity: 34.7793 cm^3
• Polarizability: 14.463603 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.186

Product Information

• Purity: 95%; 97%