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Showing NP-Card for 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide (NP0047960)

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Record Information
Version2.0
Created at2022-03-17 20:48:45 UTC
Updated at2022-03-17 20:48:45 UTC
NP-MRD IDNP0047960
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
Description2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide is a very weakly acidic compound (based on its pKa). Outside of the human body, 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide has been detected, but not quantified in, onion-family vegetables. This could make 2-propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)


  Mrv0541 05061307472D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.1730    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
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
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3D MOL for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

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3D SDF for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)

  Mrv0541 05061307472D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.1730    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
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCSS\C=C/CS(=O)(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-

> <INCHI_KEY>
OBJCYMGLWKMJIK-ALCCZGGFSA-N

> <FORMULA>
C9H14O2S3

> <MOLECULAR_WEIGHT>
250.401

> <EXACT_MASS>
250.015591762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.151700079976013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.7652754103333335

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.04578488863581

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.475461604746577

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
68.7009

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)
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PDB for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl 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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.312  -1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.208  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.748   0.357   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       8.978  -0.976   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    3   12                                                       
CONECT    7    5   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    6   13                                                       
CONECT   13    7   12                                                       
CONECT   14    8    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)
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SMILES for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)
C=CCSS\C=C/CS(=O)(=O)CC=C
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INCHI for NP0047960 (2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide)
InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-
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View in JSmol
Synonyms
ValueSource
2-Propenyl 3-(2-propenylsulphonyl)-1-propenyl disulphideGenerator
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, 9ciHMDB
Allyl 3-(allylsulfonyl)-1-propenyl disulfideHMDB
3-{[(1Z)-3-(prop-2-ene-1-sulphonyl)prop-1-en-1-yl]disulphanyl}prop-1-eneGenerator
Chemical FormulaC9H14O2S3
Average Mass250.4010 Da
Monoisotopic Mass250.01559 Da
IUPAC Name3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
Traditional Name3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
CAS Registry Number118590-71-9
SMILES
C=CCSS\C=C/CS(=O)(=O)CC=C
InChI Identifier
InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-
InChI KeyOBJCYMGLWKMJIK-ALCCZGGFSA-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 sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfonyls  
Sub ClassSulfones  
Direct ParentSulfones  
Alternative Parents
Substituents
  • Sulfone
    • 

  • Allyl sulfur compound
    • 

  • Organic disulfide
    • 

  • Sulfenyl 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
logP2.32ALOGPS
logP1.77ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.7 m³·mol⁻¹ChemAxon
Polarizability25.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034395  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012784  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88657773  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available