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Showing NP-Card for Ethyl methyl trisulfide (NP0049258)

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Record Information
Version2.0
Created at2022-03-17 21:09:35 UTC
Updated at2022-03-17 21:09:36 UTC
NP-MRD IDNP0049258
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl methyl trisulfide
DescriptionEthyl methyl trisulfide, also known as 2,3,4-trithiahexane or fema 3861, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Ethyl methyl trisulfide is possibly neutral. Ethyl methyl trisulfide is a garlic, green, and onion tasting compound. Outside of the human body, Ethyl methyl trisulfide has been detected, but not quantified in, several different foods, such as brassicas, coffee and coffee products, fruits, nuts, and onion-family vegetables. This could make ethyl methyl trisulfide a potential biomarker for the consumption of these foods. Ethyl methyl trisulfide is found in Brassica napus. Found in durian fruit, cooked beef, crucifers, pork, Chinese chive (Allium tuberosum), Rakkyo (Allium chinense), coffee and roasted peanut aroma.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049258 (Ethyl methyl trisulfide)


  Mrv0541 05061310432D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for NP0049258 (Ethyl methyl trisulfide)

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3D SDF for NP0049258 (Ethyl methyl trisulfide)

  Mrv0541 05061310432D          

  6  5  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3

> <INCHI_KEY>
XEKUTWIJPKGAQT-UHFFFAOYSA-N

> <FORMULA>
C3H8S3

> <MOLECULAR_WEIGHT>
140.291

> <EXACT_MASS>
139.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.433702012191706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-methyltrisulfane

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.275637929333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.6238

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-methyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049258 (Ethyl methyl trisulfide)
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PDB for NP0049258 (Ethyl methyl trisulfide)
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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.208   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.874   0.770   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0049258 (Ethyl methyl trisulfide)
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SMILES for NP0049258 (Ethyl methyl trisulfide)
CCSSSC
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INCHI for NP0049258 (Ethyl methyl trisulfide)
InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Ethyl methyl trisulphideGenerator
2,3,4-TrithiahexaneHMDB
Dimethyl trisulfideHMDB
FEMA 3861HMDB
Methyl ethyl trisulfideHMDB
Methyl ethyl trisulphideHMDB
Trisulfide, ethyl methylHMDB
1-Ethyl-3-methyltrisulphaneGenerator
Chemical FormulaC3H8S3
Average Mass140.2910 Da
Monoisotopic Mass139.97881 Da
IUPAC Name1-ethyl-3-methyltrisulfane
Traditional Name1-ethyl-3-methyltrisulfane
CAS Registry Number31499-71-5
SMILES
CCSSSC
InChI Identifier
InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3
InChI KeyXEKUTWIJPKGAQT-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 napusLOTUS Database
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 organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic trisulfides  
Sub ClassNot Available
Direct ParentOrganic trisulfides  
Alternative Parents
Substituents
  • Organic trisulfide
    • 

  • 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
logP1.68ALOGPS
logP2.28ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.62 m³·mol⁻¹ChemAxon
Polarizability14.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038891  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018353  
KNApSAcK IDNot Available
Chemspider ID458019  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525358  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available