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Showing NP-Card for Diethyl trisulfide (NP0049439)

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Record Information
Version2.0
Created at2022-03-17 21:12:34 UTC
Updated at2022-03-17 21:12:34 UTC
NP-MRD IDNP0049439
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiethyl trisulfide
DescriptionDiethyl trisulfide, also known as 1,3-diethyltrisulfane or 3,4,5-trithiaheptane, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Diethyl trisulfide is possibly neutral. Diethyl trisulfide is a garlic, onion, and sulfurous tasting compound. Outside of the human body, Diethyl trisulfide has been detected, but not quantified in, cabbages and fruits. Diethyl trisulfide is found in Durio zibethinus . This could make diethyl trisulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049439 (Diethyl trisulfide)


  Mrv0541 05061311122D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0049439 (Diethyl trisulfide)

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3D SDF for NP0049439 (Diethyl trisulfide)

  Mrv0541 05061311122D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    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
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
OPMRTBDRQRSNDN-UHFFFAOYSA-N

> <FORMULA>
C4H10S3

> <MOLECULAR_WEIGHT>
154.317

> <EXACT_MASS>
153.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.479334482553018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyltrisulfane

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.6066216496666663

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.34460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049439 (Diethyl trisulfide)
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PDB for NP0049439 (Diethyl 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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.976   2.104   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.357   1.334   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    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0049439 (Diethyl trisulfide)
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SMILES for NP0049439 (Diethyl trisulfide)
CCSSSCC
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INCHI for NP0049439 (Diethyl trisulfide)
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Diethyl trisulphideGenerator
1,3-DiethyltrisulfaneHMDB
3,4,5-TrithiaheptaneHMDB
Ethyl trisulfide, 8ciHMDB
Trisulfide, diethylHMDB
DiethyltrisulphaneGenerator
Chemical FormulaC4H10S3
Average Mass154.3170 Da
Monoisotopic Mass153.99446 Da
IUPAC Namediethyltrisulfane
Traditional Namediethyltrisulfane
CAS Registry Number3600-24-6
SMILES
CCSSSCC
InChI Identifier
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
InChI KeyOPMRTBDRQRSNDN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepa L.FooDB
Allium sativumFooDB
Durio zibethinusPlant
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
logP2.45ALOGPS
logP2.61ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.34 m³·mol⁻¹ChemAxon
Polarizability16.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039524  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019137  
KNApSAcK IDNot Available
Chemspider ID69588  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77151  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available