2-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)acetohydrazide

• ChemBase ID: 40837
• Molecular Formular: C6H13N3O3S
• Molecular Mass: 207.25072
• Monoisotopic Mass: 207.06776229
• SMILES: S1(=O)(=O)CCN(CC(=O)NN)CC1
• Canonical SMILES: NNC(=O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H13N3O3S/c7-8-6(10)5-9-1-3-13(11,12)4-2-9/h1-5,7H2,(H,8,10)
• InChIKey: ONWZKWJYAICTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)acetohydrazide; 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)acetohydrazide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)acetohydrazide; 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)acetohydrazide
• Synonyms: 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetohydrazide; 2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-acetohydrazide

Database IDs

• CAS Number: 39093-81-7
• MDL Number: MFCD02571688
• PubChem SID: 162045600
• PubChem CID: 1472379

CALCULATED PROPERTIES

• Acid pKa: 12.028319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7759547
• LogD (pH = 7.4): -2.7749312
• Log P: -2.7749088
• Molar Refractivity: 47.9808 cm^3
• Polarizability: 19.509985 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 195 °C; 194-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%