1$l^{6},4-thiazepane-1,1-dione; 1,1,1-trifluoropropan-2-one

• ChemBase ID: 65385
• Molecular Formular: C8H14F3NO3S
• Molecular Mass: 261.2618696
• Monoisotopic Mass: 261.06464897
• SMILES: C1CNCCS(=O)(=O)C1.O=C(C(F)(F)F)C
• Canonical SMILES: O=S1(=O)CCNCCC1.CC(=O)C(F)(F)F
• InChI: InChI=1S/C5H11NO2S.C3H3F3O/c7-9(8)4-1-2-6-3-5-9;1-2(7)3(4,5)6/h6H,1-5H2;1H3
• InChIKey: JETLZGZALLUUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6},4-thiazepane-1,1-dione; 1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 1$l^{6},4-thiazepane-1,1-dione; 1,1,1-trifluoroacetone
• Synonyms: 1,4-Thiazepane-1,1-dioxide trifluoroacetate

Database IDs

• CAS Number: 756815-81-3
• MDL Number: MFCD19443977
• PubChem SID: 162031124
• PubChem CID: 71299026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.283468
• LogD (pH = 7.4): -1.501571
• Log P: -1.472562
• Molar Refractivity: 35.5742 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%