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Showing NP-Card for Dimethyl tetrasulfide (NP0049782)

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Record Information
Version2.0
Created at2022-03-17 21:18:02 UTC
Updated at2022-03-17 21:18:02 UTC
NP-MRD IDNP0049782
Secondary Accession NumbersNone
Natural Product Identification
Common NameDimethyl tetrasulfide
DescriptionDimethyl tetrasulfide, also known as 2,3,4,5-tetrathiahexane or tetrasulfide, dimethyl, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl tetrasulfide is possibly neutral. Dimethyl tetrasulfide is a cabbage, garlic, and meaty tasting compound. Outside of the human body, Dimethyl tetrasulfide has been detected, but not quantified in, several different foods, such as shiitakes, cauliflowers, soft-necked garlics, garden onions, and mushrooms. Dimethyl tetrasulfide is found in Allium chinense, Allium spp., Amorphophallus bulbifer, Lentinus sp. , Sauromatum venosum and Scorodophloeus zenkeri. This could make dimethyl tetrasulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049782 (Dimethyl tetrasulfide)


  Mrv0541 05061312222D          

  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
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    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 NP0049782 (Dimethyl tetrasulfide)

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3D SDF for NP0049782 (Dimethyl tetrasulfide)

  Mrv0541 05061312222D          

  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
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    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>
NP0049782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSSSC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3

> <INCHI_KEY>
NPNIZCVKXVRCHF-UHFFFAOYSA-N

> <FORMULA>
C2H6S4

> <MOLECULAR_WEIGHT>
158.329

> <EXACT_MASS>
157.935232952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.117830574612995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyltetrasulfane

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.5390527526666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.6588

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyltetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049782 (Dimethyl tetrasulfide)
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PDB for NP0049782 (Dimethyl tetrasulfide)
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  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       4.207   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 NP0049782 (Dimethyl tetrasulfide)
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SMILES for NP0049782 (Dimethyl tetrasulfide)
CSSSSC
Download
INCHI for NP0049782 (Dimethyl tetrasulfide)
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
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View in JSmol
Synonyms
ValueSource
Dimethyl tetrasulphideGenerator
1,4-DimethyltetrasulfaneHMDB
1,4-DimethyltetrasulfideHMDB
2,3,4,5-TetrathiahexaneHMDB
Methyl tetrasulfide, 8ciHMDB
Tetrasulfide, dimethylHMDB
DimethyltetrasulphaneGenerator
Dimethyl tetrasulfideMeSH
Chemical FormulaC2H6S4
Average Mass158.3290 Da
Monoisotopic Mass157.93523 Da
IUPAC Namedimethyltetrasulfane
Traditional Namedimethyltetrasulfane
CAS Registry Number5756-24-1
SMILES
CSSSSC
InChI Identifier
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
InChI KeyNPNIZCVKXVRCHF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium cepaFooDB
    • Mans Boelens, Pieter J. de Valois, Henk J. Wobben, and Arne van der Gen. Volatile Flavor Compound...
Allium cepa L.FooDB
Allium chinenseLOTUS Database
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Allium spp.Plant
Amorphophallus bulbiferLOTUS Database
Brassica oleracea var. botrytisFooDB
    • L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Lentinus edodesFooDB
Lentinus sp.Fungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Sauromatum venosumLOTUS Database
Scorodophloeus zenkeriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfenyl compounds  
Sub ClassNot Available
Direct ParentSulfenyl compounds  
Alternative Parents
Substituents
  • 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
logP1.04ALOGPS
logP2.54ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.66 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041065  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020940  
KNApSAcK IDNot Available
Chemspider ID72121  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79828  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available