1$l^{6},4-thiazepane-1,1,5-trione

• ChemBase ID: 65384
• Molecular Formular: C5H9NO3S
• Molecular Mass: 163.19486
• Monoisotopic Mass: 163.03031415
• SMILES: C1C(=O)NCCS(=O)(=O)C1
• Canonical SMILES: O=C1NCCS(=O)(=O)CC1
• InChI: InChI=1S/C5H9NO3S/c7-5-1-3-10(8,9)4-2-6-5/h1-4H2,(H,6,7)
• InChIKey: DNTJBUYSZPXQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6},4-thiazepane-1,1,5-trione
• IUPAC Traditional name: 1$l^{6},4-thiazepane-1,1,5-trione
• Synonyms: Tetrahydro-1,4-thiazepan-5-one-1,1-dioxide

Database IDs

• CAS Number: 16906-20-0
• MDL Number: MFCD18839254
• PubChem SID: 162031123
• PubChem CID: 21249119

CALCULATED PROPERTIES

• Acid pKa: 13.585455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0363889
• LogD (pH = 7.4): -2.036389
• Log P: -2.0363886
• Molar Refractivity: 35.4873 cm^3
• Polarizability: 14.733433 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%