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Showing NP-Card for 1-Propenyl 1-(1-propenylthio)propyl disulfide (NP0049273)

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Record Information
Version2.0
Created at2022-03-17 21:09:49 UTC
Updated at2022-03-17 21:09:49 UTC
NP-MRD IDNP0049273
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Propenyl 1-(1-propenylthio)propyl disulfide
Description1-Propenyl 1-(1-propenylthio)propyl disulfide, also known as 6-ethyl-4,5,7-trithia-2,8-decadiene, belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. 1-Propenyl 1-(1-propenylthio)propyl disulfide is possibly neutral. Outside of the human body, 1-Propenyl 1-(1-propenylthio)propyl disulfide has been detected, but not quantified in, garden onions and onion-family vegetables. This could make 1-propenyl 1-(1-propenylthio)propyl disulfide a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)


  Mrv0541 05061310462D          

 12 11  0  0  0  0            999 V2000
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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
   -1.1270   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

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3D SDF for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)

  Mrv0541 05061310462D          

 12 11  0  0  0  0            999 V2000
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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
   -1.1270   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(SS\C=C\C)S\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+

> <INCHI_KEY>
YFTPKQUIYROJDX-DKBJKEKUSA-N

> <FORMULA>
C9H16S3

> <MOLECULAR_WEIGHT>
220.418

> <EXACT_MASS>
220.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.55929029318954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.179532120333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)
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PDB for NP0049273 (1-Propenyl 1-(1-propenylthio)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      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -2.104  -0.564   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   10   12                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)
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SMILES for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)
CCC(SS\C=C\C)S\C=C/C
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INCHI for NP0049273 (1-Propenyl 1-(1-propenylthio)propyl disulfide)
InChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+
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View in JSmol
Synonyms
ValueSource
1-Propenyl 1-(1-propenylthio)propyl disulphideGenerator
6-Ethyl-4,5,7-trithia-2,8-decadieneHMDB
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulphanyl]propyl}disulphanyl)prop-1-eneGenerator
Chemical FormulaC9H16S3
Average Mass220.4180 Da
Monoisotopic Mass220.04141 Da
IUPAC Name(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene
Traditional Name(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene
CAS Registry Number126876-28-6
SMILES
CCC(SS\C=C\C)S\C=C/C
InChI Identifier
InChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+
InChI KeyYFTPKQUIYROJDX-DKBJKEKUSA-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...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassThioenol ethers  
Direct ParentThioenol ethers  
Alternative Parents
Substituents
  • Thioenolether
    • 

  • Organic disulfide
    • 

  • 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
logP4.89ALOGPS
logP4.18ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.36 m³·mol⁻¹ChemAxon
Polarizability24.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038967  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018453  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752500  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available