Tetrahydrothiophene-1,1-dioxide (CHEM009747)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:10:29 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009747
Identification
Common NameTetrahydrothiophene-1,1-dioxide
ClassSmall Molecule
DescriptionA member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285degreeC) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(CH2)4SO2ChEBI
1,1-DioxidetetrahydrothiofuranChEBI
1,1-DioxidetetrahydrothiopheneChEBI
1,1-DioxothiolanChEBI
2,3,4,5-Tetrahydrothiophene-1,1-dioxideChEBI
Cyclic tetramethylene sulfoneChEBI
Cyclotetramethylene sulfoneChEBI
DioxothiolanChEBI
SulfolanChEBI
Tetrahydrothiophene 1-dioxideChEBI
Tetramethylene sulfoneChEBI
Thiacyclopentane dioxideChEBI
Thiolane-1,1-dioxideChEBI
Thiophan sulfoneChEBI
Thiophane dioxideChEBI
Cyclic tetramethylene sulphoneGenerator
Cyclotetramethylene sulphoneGenerator
SulpholanGenerator
Tetramethylene sulphoneGenerator
Thiophan sulphoneGenerator
SulpholaneGenerator
Chemical FormulaC4H8O2S
Average Molecular Mass120.170 g/mol
Monoisotopic Mass120.025 g/mol
CAS Registry Number126-33-0
IUPAC Name1λ⁶-thiolane-1,1-dione
Traditional Namesulfolane
SMILESO=S1(=O)CCCC1
InChI IdentifierInChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
InChI KeyHXJUTPCZVOIRIF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility52.4 g/LALOGPS
logP-0.65ALOGPS
logP-0.59ChemAxon
logS-0.36ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.91 m³·mol⁻¹ChemAxon
Polarizability11.48 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9100000000-900646a9966492618103Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-2c34d330d8fed54a2012Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-445a0ffb1c0cfc971390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9000000000-f36c8fcebccab709d2ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-6e0d42ac9e33b45b706dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-9600000000-ee5413cc7701ba977ea9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01rl-9000000000-3e0cb8070cade5817574Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0258594
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00052147
BiGG IDNot Available
BioCyc IDCPD-3747
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfolane
Chemspider ID29080
ChEBI ID74794
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11878596
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22219044
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22918536
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22936336
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3709502
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4071560