1$l^{6},3$l^{6},5$l^{6}-trithiane-1,1,3,3,5,5-hexone

• ChemBase ID: 111473
• Molecular Formular: C3H6O6S3
• Molecular Mass: 234.27114
• Monoisotopic Mass: 233.93265091
• SMILES: O=S1(=O)CS(=O)(=O)CS(=O)(=O)C1
• Canonical SMILES: O=S1(=O)CS(=O)(=O)CS(=O)(=O)C1
• InChI: InChI=1S/C3H6O6S3/c4-10(5)1-11(6,7)3-12(8,9)2-10/h1-3H2
• InChIKey: DNVUITIVPMGLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6},3$l^{6},5$l^{6}-trithiane-1,1,3,3,5,5-hexone
• IUPAC Traditional name: 1$l^{6},3$l^{6},5$l^{6}-trithiane-1,1,3,3,5,5-hexone
• Synonyms: sym-TRIMETHYLENE TRISULFONE

Database IDs

• PubChem SID: 162105779
• PubChem CID: 75039

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.7211463
• LogD (pH = 7.4): -2.7211463
• Log P: -2.7211463
• Molar Refractivity: 38.4441 cm^3
• Polarizability: 18.505594 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219413

MP Biomedicals Rare Chemical collection