Metabolite Dimethyl sulfide

Name
Dimethyl sulfide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
QS3J7O7L3U
CAS number
Not Available
Weight
Average: 62.134
Monoisotopic: 62.019020882
Chemical Formula
C2H6S
InChI Key
QMMFVYPAHWMCMS-UHFFFAOYSA-N
InChI
InChI=1S/C2H6S/c1-3-2/h1-2H3
IUPAC Name
(methylsulfanyl)methane
SMILES
CSC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dj-9000000000-452048d3bfa7a40636c4
GC-MS Spectrum - EI-BGC-MSsplash10-01ot-9000000000-8ed5810ef2a492b40ae1
GC-MS Spectrum - EI-BGC-MSsplash10-01ot-9000000000-aab0fb854ed08a99a142
GC-MS Spectrum - EI-BGC-MSsplash10-01ot-9000000000-b8e506cefc1462c55765
Mass Spectrum (Electron Ionization)MSsplash10-01ot-9000000000-3da3b740e54dd0695ac8
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-01ot-9000000000-8ed5810ef2a492b40ae1
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-01ot-9000000000-360d47e40fcfcf205bf3
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-01ot-9000000000-b8e506cefc1462c55765
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-36ea5b2c02995e21b5c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-a296ebe632ed536938e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-36ea5b2c02995e21b5c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-5477c5da1b75fd3100a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-9000000000-afa69d54312e9a1d0194
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-53e04f95a4a715a96534
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-94.585442
predicted
DarkChem Lite v0.1.0
[M-H]-94.641242
predicted
DarkChem Lite v0.1.0
[M-H]-115.87641
predicted
DeepCCS 1.0 (2019)
[M+H]+117.70973
predicted
DeepCCS 1.0 (2019)
[M+Na]+124.91076
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0002303
KEGG Compound
C00580
ChemSpider
1039
ChEBI
17437
ChEMBL
CHEMBL15580
PDBe Ligand
MSM
Wikipedia
Dimethyl_sulfide
Predicted Properties
PropertyValueSource
Water Solubility18.5 mg/mLALOGPS
logP0.59ALOGPS
logP1.22Chemaxon
logS-0.53ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity18.89 m3·mol-1Chemaxon
Polarizability7.24 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon