1$l^{6},2-thiazinane-1,1,3-trione

• ChemBase ID: 87746
• Molecular Formular: C4H7NO3S
• Molecular Mass: 149.16828
• Monoisotopic Mass: 149.01466409
• SMILES: O=S1(=O)CCCC(=O)N1
• Canonical SMILES: O=C1CCCS(=O)(=O)N1
• InChI: InChI=1S/C4H7NO3S/c6-4-2-1-3-9(7,8)5-4/h1-3H2,(H,5,6)
• InChIKey: PBILQPVGEGXWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6},2-thiazinane-1,1,3-trione
• IUPAC Traditional name: 1$l^{6},2-thiazinane-1,1,3-trione
• Synonyms: 4-Oxo-1,4-butanesultam; Tetrahydro-1,1,3-trioxo-2H-1,2-thiazine 97%

Database IDs

• CAS Number: 913836-20-1
• MDL Number: MFCD08689509
• PubChem SID: 162074786
• PubChem CID: 25307124

CALCULATED PROPERTIES

• Acid pKa: 4.05245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.007391
• LogD (pH = 7.4): -2.1088812
• Log P: -1.167449
• Molar Refractivity: 30.6519 cm^3
• Polarizability: 12.925507 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold