Thioperoxydicarbonic acid ([(HO)C(S)]2S2), C,C'-bis(1-methylethyl) ester (CHEM009138)

Record Information
Version1.0
Creation Date2016-05-19 02:58:54 UTC
Update Date2026-09-01 12:51:05 UTC
Accession NumberCHEM009138
Identification
Common NameThioperoxydicarbonic acid ([(HO)C(S)]2S2), C,C'-bis(1-methylethyl) ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Propan-2-yloxy)({[(propan-2-yloxy)methanethioyl]disulphanyl})methanethioneGenerator
Chemical FormulaC8H14O2S4
Average Molecular Mass270.440 g/mol
Monoisotopic Mass269.988 g/mol
CAS Registry Number105-65-7
IUPAC Name(propan-2-yloxy)({[(propan-2-yloxy)methanethioyl]disulfanyl})methanethione
Traditional Nameisopropoxy[(isopropoxymethanethioyl)disulfanyl]methanethione
SMILESCC(C)OC(=S)SSC(=S)OC(C)C
InChI IdentifierInChI=1S/C8H14O2S4/c1-5(2)9-7(11)13-14-8(12)10-6(3)4/h5-6H,1-4H3
InChI KeyZWWQICJTBOCQLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0048 g/LALOGPS
logP3.67ALOGPS
logP5.29ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.88 m³·mol⁻¹ChemAxon
Polarizability26.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID66923
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References