1$l^{6},2-thiazinane-1,1-dione

• ChemBase ID: 74727
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: S1(=O)(=O)CCCCN1
• Canonical SMILES: O=S1(=O)CCCCN1
• InChI: InChI=1S/C4H9NO2S/c6-8(7)4-2-1-3-5-8/h5H,1-4H2
• InChIKey: DNGMYXZLJGHHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6},2-thiazinane-1,1-dione
• IUPAC Traditional name: 1$l^{6},2-thiazinane-1,1-dione
• Synonyms: 1,4-Butanesultam

Database IDs

• CAS Number: 37441-50-2
• MDL Number: MFCD04038916
• PubChem SID: 162039645
• PubChem CID: 303508

CALCULATED PROPERTIES

• Acid pKa: 12.551278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7535868
• LogD (pH = 7.4): -0.7535895
• Log P: -0.75358677
• Molar Refractivity: 30.6284 cm^3
• Polarizability: 12.757984 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-84°C

Safety Information

• Storage Warning: Irritant