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Showing NP-Card for Ethyl propyl disulfide (NP0047532)

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Record Information
Version2.0
Created at2022-03-17 20:41:44 UTC
Updated at2022-03-17 20:41:44 UTC
NP-MRD IDNP0047532
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl propyl disulfide
DescriptionEthyl propyl disulfide, also known as 1-(ethyldisulfanyl)propane or 3,4-dithiaheptane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl propyl disulfide is possibly neutral. Ethyl propyl disulfide is a garlic, green, and onion tasting compound. Outside of the human body, Ethyl propyl disulfide has been detected, but not quantified in, several different foods, such as cabbages, fruits, garden onions, herbs and spices, and onion-family vegetables. Ethyl propyl disulfide is found in Azadirachta indica. This could make ethyl propyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047532 (Ethyl propyl disulfide)


  Mrv0541 05061306532D          

  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 C   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 NP0047532 (Ethyl propyl disulfide)

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3D SDF for NP0047532 (Ethyl propyl disulfide)

  Mrv0541 05061306532D          

  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 C   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>
NP0047532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
SNGRPWPVGSSZGV-UHFFFAOYSA-N

> <FORMULA>
C5H12S2

> <MOLECULAR_WEIGHT>
136.279

> <EXACT_MASS>
136.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.001177153696787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)propane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.534745501

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl propyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047532 (Ethyl propyl disulfide)
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PDB for NP0047532 (Ethyl propyl disulfide)
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  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+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 NP0047532 (Ethyl propyl disulfide)
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SMILES for NP0047532 (Ethyl propyl disulfide)
CCCSSCC
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INCHI for NP0047532 (Ethyl propyl disulfide)
InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3
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Synonyms
ValueSource
Ethyl propyl disulphideGenerator
1-(Ethyldisulfanyl)propaneHMDB
3,4-DithiaheptaneHMDB
Disulfide, ethyl propylHMDB
Ethyl N-propyl disulfideHMDB
Ethyl N-propyl disulphideHMDB
1-(Ethyldisulphanyl)propaneGenerator
Chemical FormulaC5H12S2
Average Mass136.2790 Da
Monoisotopic Mass136.03804 Da
IUPAC Name1-(ethyldisulfanyl)propane
Traditional Nameethyl propyl disulfide
CAS Registry Number30453-31-7
SMILES
CCCSSCC
InChI Identifier
InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3
InChI KeySNGRPWPVGSSZGV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Heikki Kallio and Lea Salorinne. Comparison of Onion Varieties by Headspace Gas Chromatography-Ma...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Azadirachta indicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassDialkyldisulfides  
Direct ParentDialkyldisulfides  
Alternative Parents
Substituents
  • Dialkyldisulfide
    • 

  • 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
logP3.01ALOGPS
logP2.53ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.11 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033053  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011046  
KNApSAcK IDNot Available
Chemspider ID32539  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound35349  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available