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Spectral Data   Additional Data   Download  
Molecule
10016667
Chemical name(s)methyl sulfide
Chemical formulaC2H6S
Molecular weight62.134
Number of double bond equivalents (DBEs)0.0
Number of all rings, size of smallest set of smallest rings0, 0
Canonical name(s)
  • S(C)C (SMILES)
  • dimethyl sulfide (IUPAC from ACD/Name)
  • methane, thiobis- (Index from ACD/Name)
  • InChI=1S/C2H6S/c1-3-2/h1-2H3 (INChI)
  • QMMFVYPAHWMCMS-UHFFFAOYSA-N (InChI Key)
  • InChI=1/C2H6S/c1-3-2/h1-2H3 (InChI with fixed H layer)
CAS-Number
Additional information wikidata; ChEBI;
Links from Unichem: PubChem ('Thomson Pharma' subset);PubChem Compounds;FDA/USP Substance Registration System (SRS);ACToR;ACToR;ChemicalBook;Rhea;Human Metabolome Database (HMDB);Brenda;Metabolights;PDBe (Protein Data Ba... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016667
13C Spectrum
10038736 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments1053.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H 60 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
1-H 2.14
3-H 2.14

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 Q 19.92 18.218.2
3 Q 19.92 18.218.2

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 Q 18.2 18.219.92
3 Q 18.2 18.219.92

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