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Showing NP-Card for Methyl 1-(2-propenylsulfinyl)propyl disulfide (NP0047542)

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Record Information
Version2.0
Created at2022-03-17 20:41:53 UTC
Updated at2022-03-17 20:41:53 UTC
NP-MRD IDNP0047542
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 1-(2-propenylsulfinyl)propyl disulfide
DescriptionMethyl 1-(2-propenylsulfinyl)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). Methyl 1-(2-propenylsulfinyl)propyl disulfide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 1-(2-propenylsulfinyl)propyl disulfide has been detected, but not quantified in, onion-family vegetables. This could make methyl 1-(2-propenylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)


  Mrv0541 05061306542D          

 11 10  0  0  0  0            999 V2000
   -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
    3.1599   -0.3020    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
   -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  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
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3D MOL for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

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3D SDF for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)

  Mrv0541 05061306542D          

 11 10  0  0  0  0            999 V2000
   -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
    3.1599   -0.3020    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
   -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  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(SSC)S(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS3/c1-4-6-11(8)7(5-2)10-9-3/h4,7H,1,5-6H2,2-3H3

> <INCHI_KEY>
GAWXJHIAHXEHDI-UHFFFAOYSA-N

> <FORMULA>
C7H14OS3

> <MOLECULAR_WEIGHT>
210.38

> <EXACT_MASS>
210.02067714

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.205612693248113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.781011839

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.404785428870515

> <JCHEM_PKA_STRONGEST_BASIC>
-6.818121381034515

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.16870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)
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PDB for NP0047542 (Methyl 1-(2-propenylsulfinyl)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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       4.565  -1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       3.231  -0.564   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   10   11                                                  
CONECT    8   11                                                            
CONECT    9    3   10                                                       
CONECT   10    7    9                                                       
CONECT   11    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)
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SMILES for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)
CCC(SSC)S(=O)CC=C
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INCHI for NP0047542 (Methyl 1-(2-propenylsulfinyl)propyl disulfide)
InChI=1S/C7H14OS3/c1-4-6-11(8)7(5-2)10-9-3/h4,7H,1,5-6H2,2-3H3
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Synonyms
ValueSource
Methyl 1-(2-propenylsulphinyl)propyl disulphideGenerator
1-(Methyldisulphanyl)-1-(prop-2-ene-1-sulphinyl)propaneGenerator
Chemical FormulaC7H14OS3
Average Mass210.3800 Da
Monoisotopic Mass210.02068 Da
IUPAC Name1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane
Traditional Name1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane
CAS Registry NumberNot Available
SMILES
CCC(SSC)S(=O)CC=C
InChI Identifier
InChI=1S/C7H14OS3/c1-4-6-11(8)7(5-2)10-9-3/h4,7H,1,5-6H2,2-3H3
InChI KeyGAWXJHIAHXEHDI-UHFFFAOYSA-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
  • Allyl sulfur compound
    • 

  • Dialkyldisulfide
    • 

  • 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
logP2.14ALOGPS
logP1.78ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.4ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.17 m³·mol⁻¹ChemAxon
Polarizability22.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033076  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011071  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85752103  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available