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Showing NP-Card for 1-(prop-1-en-1-yldisulfanyl)prop-1-ene (NP0147876)

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Record Information
Version2.0
Created at2022-09-02 03:33:40 UTC
Updated at2022-09-02 03:33:40 UTC
NP-MRD IDNP0147876
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(prop-1-en-1-yldisulfanyl)prop-1-ene
DescriptionDipropenyldisulfid belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1-(prop-1-en-1-yldisulfanyl)prop-1-ene is found in Allium ampeloprasum, Allium sativum and Allium vineale. Dipropenyldisulfid is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)


  Mrv1533004171523242D          

  8  7  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
M  END
Download

3D MOL for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.9510    0.3363   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.7472   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -0.4267   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.2281    0.0393 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    1.4944   -1.1272 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    1.0057   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.1800   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -0.5378    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.1994   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    0.0028   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    0.6529    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -1.7371   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -1.2014   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7111    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.8772   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -0.7376    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -1.4714    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    0.2856    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)


  Mrv1533004171523242D          

  8  7  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0147876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CSSC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3

> <INCHI_KEY>
FHSDVOJKLYJNCQ-UHFFFAOYSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.27

> <EXACT_MASS>
146.02239267

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.934653712863545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(prop-1-en-1-yldisulfanyl)prop-1-ene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.8245191226666666

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.8986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(prop-1-en-1-yldisulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)

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PDB for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.850   1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)
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SMILES for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)
CC=CSSC=CC
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INCHI for NP0147876 (1-(prop-1-en-1-yldisulfanyl)prop-1-ene)
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3
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View in JSmol
Synonyms
ValueSource
DipropenyldisulphidGenerator
Bis(1-propenyl) disulphideGenerator
1-(Prop-1-en-1-yldisulphanyl)prop-1-eneGenerator
Chemical FormulaC6H10S2
Average Mass146.2700 Da
Monoisotopic Mass146.02239 Da
IUPAC Name1-(prop-1-en-1-yldisulfanyl)prop-1-ene
Traditional Name1-(prop-1-en-1-yldisulfanyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
CC=CSSC=CC
InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3
InChI KeyFHSDVOJKLYJNCQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium ampeloprasumLOTUS Database
Allium sativumLOTUS Database
Allium vinealeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassNot Available
Direct ParentOrganic disulfides  
Alternative Parents
Substituents
  • 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
logP3.75ALOGPS
logP2.82ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.9 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171311  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]