(propan-2-yloxy)({[(propan-2-yloxy)carbonyl]disulfanyl})methanone

• ChemBase ID: 109922
• Molecular Formular: C8H14O4S2
• Molecular Mass: 238.32436
• Monoisotopic Mass: 238.03335093
• SMILES: CC(C)OC(=O)SSC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)SSC(=O)OC(C)C)C
• InChI: InChI=1S/C8H14O4S2/c1-5(2)11-7(9)13-14-8(10)12-6(3)4/h5-6H,1-4H3
• InChIKey: IUQQGPJFSGMDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yloxy)({[(propan-2-yloxy)carbonyl]disulfanyl})methanone
• IUPAC Traditional name: isopropoxy[(isopropoxycarbonyl)disulfanyl]methanone
• Synonyms: DIISOPROPYLXANTHOGEN DISULFIDE

Database IDs

• CAS Number: 105-65-7
• PubChem SID: 162096329
• PubChem CID: 10214565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.510523
• LogD (pH = 7.4): 3.510523
• Log P: 3.510523
• Molar Refractivity: 57.9008 cm^3
• Polarizability: 23.335342 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true