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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
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Molecule
10016667
Chemical name(s)
methyl sulfide
Chemical formula
C
2
H
6
S
Molecular weight
62.134
Number of double bond equivalents (DBEs)
0.0
Number of all rings, size of smallest set of smallest rings
0, 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
ChEBI
;
Links from Unichem:
ChEMBL;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;eMolecules;FDA/USP Substance Registration System (SRS);Su... (truncated)
Molecule keywords
DOI
13C Spectrum
10038736 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments
1053.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
Spectral Data
Additional Data
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Type: 1H 60
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Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
1-H
2.14
3-H
2.14
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