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Showing NP-Card for 1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene (NP0280947)

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Record Information
Version2.0
Created at2022-09-09 07:00:43 UTC
Updated at2022-09-09 07:00:43 UTC
NP-MRD IDNP0280947
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene
Description1-{[1-(Prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene 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-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene is found in Allium cepa. 1-{[1-(Prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)


  Mrv1533004201502232D          

 13 12  0  0  0  0            999 V2000
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   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
    2.6664   -0.1105    0.0000 O   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
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
M  END
Download

3D MOL for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.5083   -0.0571   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.0281    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -0.7449    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.7766    0.8625 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.4337   -0.6473 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    0.0445    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7465    1.1830    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.4002    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -0.5489   -1.1360 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.6017   -1.7035   -1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -1.1130   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -0.4363   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -0.9618    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    0.4752   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534    0.6693    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -0.5844   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -1.9505    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -1.5035    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.7783    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.5014    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.8184    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    3.0886    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.8555   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    2.1883   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.0776    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.5179   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -0.2273    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -1.3865   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.8509    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  7 20  1  0
  7 21  1  0
  6 19  1  1
  3 18  1  0
  2 17  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END
Download

3D SDF for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)


  Mrv1533004201502232D          

 13 12  0  0  0  0            999 V2000
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   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
    2.6664   -0.1105    0.0000 O   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
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0280947

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7-9H,6H2,1-3H3

> <INCHI_KEY>
ODTGLDLGRKWIAI-UHFFFAOYSA-N

> <FORMULA>
C9H16OS3

> <MOLECULAR_WEIGHT>
236.41

> <EXACT_MASS>
236.036328657

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.304742503560238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.7536873936666666

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.339761074904174

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.7852

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)

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PDB for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)
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SMILES for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)
CCC(SSC=CC)S(=O)C=CC
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INCHI for NP0280947 (1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene)
InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7-9H,6H2,1-3H3
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View in JSmol
Synonyms
ValueSource
1-{[1-(prop-1-ene-1-sulphinyl)propyl]disulphanyl}prop-1-eneGenerator
Chemical FormulaC9H16OS3
Average Mass236.4100 Da
Monoisotopic Mass236.03633 Da
IUPAC Name1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene
Traditional Name1-{[1-(prop-1-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene
CAS Registry NumberNot Available
SMILES
CCC(SSC=CC)S(=O)C=CC
InChI Identifier
InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7-9H,6H2,1-3H3
InChI KeyODTGLDLGRKWIAI-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 cepaLOTUS Database
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
logP3.06ALOGPS
logP2.75ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.79 m³·mol⁻¹ChemAxon
Polarizability25.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound73094851  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]