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Showing NP-Card for 1-Propenyl 1-(propylsulfinyl)propyl disulfide (NP0047539)

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Record Information
Version2.0
Created at2022-03-17 20:41:50 UTC
Updated at2022-03-17 20:41:50 UTC
NP-MRD IDNP0047539
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Propenyl 1-(propylsulfinyl)propyl disulfide
Description1-Propenyl 1-(propylsulfinyl)propyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-Propenyl 1-(propylsulfinyl)propyl disulfide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Propenyl 1-(propylsulfinyl)propyl disulfide has been detected, but not quantified in, onion-family vegetables. This could make 1-propenyl 1-(propylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)


  Mrv0541 05061306542D          

 13 12  0  0  0  0            999 V2000
    4.5888   -0.3020    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
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
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3D MOL for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

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3D SDF for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)

  Mrv0541 05061306542D          

 13 12  0  0  0  0            999 V2000
    4.5888   -0.3020    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
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCS(=O)C(CC)SS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+

> <INCHI_KEY>
SNJBWARSGMEACP-QPJJXVBHSA-N

> <FORMULA>
C9H18OS3

> <MOLECULAR_WEIGHT>
238.434

> <EXACT_MASS>
238.051977268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.895852801972417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.666224094

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7270670399391745

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.65430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)
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PDB for NP0047539 (1-Propenyl 1-(propylsulfinyl)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       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   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       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       4.565  -1.334   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       3.231  -0.564   0.000  0.00  0.00           S+0
HETATM   13  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   11                                                       
CONECT    8    5   13                                                       
CONECT    9    6   12   13                                                  
CONECT   10   13                                                            
CONECT   11    7   12                                                       
CONECT   12    9   11                                                       
CONECT   13    8    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)
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SMILES for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)
CCCS(=O)C(CC)SS\C=C\C
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INCHI for NP0047539 (1-Propenyl 1-(propylsulfinyl)propyl disulfide)
InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+
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Synonyms
ValueSource
1-Propenyl 1-(propylsulphinyl)propyl disulphideGenerator
(1E)-1-{[1-(propane-1-sulphinyl)propyl]disulphanyl}prop-1-eneGenerator
Chemical FormulaC9H18OS3
Average Mass238.4340 Da
Monoisotopic Mass238.05198 Da
IUPAC Name(1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene
Traditional Name(1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene
CAS Registry NumberNot Available
SMILES
CCCS(=O)C(CC)SS\C=C\C
InChI Identifier
InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+
InChI KeySNJBWARSGMEACP-QPJJXVBHSA-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 sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Organic disulfide
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP3.25ALOGPS
logP2.67ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.65 m³·mol⁻¹ChemAxon
Polarizability25.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033073  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011067  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88076797  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available