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Showing NP-Card for Ethyl methyl sulfide (NP0046128)

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Record Information
Version2.0
Created at2022-03-17 19:48:56 UTC
Updated at2022-03-17 19:48:56 UTC
NP-MRD IDNP0046128
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl methyl sulfide
DescriptionEthyl methyl sulfide, also known as (methylthio)ethane, 9CI or 2-thiabutane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Ethyl methyl sulfide is possibly neutral. Ethyl methyl sulfide is a cabbage, citrus, and coffee tasting compound. Outside of the human body, Ethyl methyl sulfide has been detected, but not quantified in, several different foods, such as evergreen blackberries, onion-family vegetables, fishes, coffee and coffee products, and blackberries. This could make ethyl methyl sulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046128 (Ethyl methyl sulfide)


  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for NP0046128 (Ethyl methyl sulfide)

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3D SDF for NP0046128 (Ethyl methyl sulfide)

  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3

> <INCHI_KEY>
WXEHBUMAEPOYKP-UHFFFAOYSA-N

> <FORMULA>
C3H8S

> <MOLECULAR_WEIGHT>
76.161

> <EXACT_MASS>
76.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.224664855863086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)ethane

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.476609492

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.6895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl methyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046128 (Ethyl methyl sulfide)
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PDB for NP0046128 (Ethyl methyl sulfide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0046128 (Ethyl methyl sulfide)
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SMILES for NP0046128 (Ethyl methyl sulfide)
CCSC
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INCHI for NP0046128 (Ethyl methyl sulfide)
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Ethyl methyl sulphideGenerator
(Methylthio)ethane, 9ciHMDB
1-(Methylsulfanyl)ethaneHMDB
2-ThiabutaneHMDB
FEMA 3860HMDB
Methyl ethyl sulfideHMDB
Methyl ethyl sulphideHMDB
Methyl thioetherHMDB
Sulfide, ethyl methylHMDB
Ethylmethyl sulfideHMDB
(Methylsulphanyl)ethaneGenerator
Chemical FormulaC3H8S
Average Mass76.1610 Da
Monoisotopic Mass76.03467 Da
IUPAC Name(methylsulfanyl)ethane
Traditional Nameethyl methyl sulfide
CAS Registry Number624-89-5
SMILES
CCSC
InChI Identifier
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
InChI KeyWXEHBUMAEPOYKP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Brassica oleracea var. botrytisFooDB
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassDialkylthioethers  
Direct ParentDialkylthioethers  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.16ALOGPS
logP1.48ChemAxon
logS-1.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.69 m³·mol⁻¹ChemAxon
Polarizability9.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031238  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003265  
KNApSAcK IDNot Available
Chemspider ID11729  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12230  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available