3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 12448
• Molecular Formular: C8H15NO4S2
• Molecular Mass: 253.339
• Monoisotopic Mass: 253.04424997
• SMILES: N(C1CS(=O)(=O)CC1)C1CCS(=O)(=O)C1
• Canonical SMILES: O=S1(=O)CCC(C1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H15NO4S2/c10-14(11)3-1-7(5-14)9-8-2-4-15(12,13)6-8/h7-9H,1-6H2
• InChIKey: TVZLRFYJAOWZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: Bis-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amine

Database IDs

• MDL Number: MFCD00449131
• PubChem SID: 160975755
• PubChem CID: 2772251

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.439329
• LogD (pH = 7.4): -2.8935735
• Log P: -2.6327112
• Molar Refractivity: 55.7954 cm^3
• Polarizability: 24.010338 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false