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Showing NP-Card for 1-(prop-1-en-1-yldisulfanyl)butane (NP0248536)

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Record Information
Version2.0
Created at2022-09-07 10:49:49 UTC
Updated at2022-09-07 10:49:49 UTC
NP-MRD IDNP0248536
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(prop-1-en-1-yldisulfanyl)butane
DescriptionButylpropenyldisulfid 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)butane is found in Azadirachta indica. Based on a literature review very few articles have been published on Butylpropenyldisulfid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)


  Mrv1652309072212492D          

  9  8  0  0  0  0            999 V2000
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    5.3354    0.1920   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.5419    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.3872   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    0.8168    1.2182 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -0.8315    1.1232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -0.4009   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.3367    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.0042   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -0.1085    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313    0.3639   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -0.8885   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.8109   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.9253    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -0.0141   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.0923   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.6584   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.4040    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -1.3487    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    1.0792   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.6020   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542    0.6904    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -0.1251    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   -1.1259    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  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
  9 21  1  0
  9 22  1  0
  9 23  1  0
  8 19  1  0
  8 20  1  0
  7 17  1  0
  7 18  1  0
  6 15  1  0
  6 16  1  0
  3 14  1  0
  2 13  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)


  Mrv1652309072212492D          

  9  8  0  0  0  0            999 V2000
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCSSC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S2/c1-3-5-7-9-8-6-4-2/h4,6H,3,5,7H2,1-2H3

> <INCHI_KEY>
RFCWNKCKDLBCLT-UHFFFAOYSA-N

> <FORMULA>
C7H14S2

> <MOLECULAR_WEIGHT>
162.31

> <EXACT_MASS>
162.053692799

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.06286201476458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.385462174333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.368700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)

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PDB for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   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    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)
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SMILES for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)
CCCCSSC=CC
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INCHI for NP0248536 (1-(prop-1-en-1-yldisulfanyl)butane)
InChI=1S/C7H14S2/c1-3-5-7-9-8-6-4-2/h4,6H,3,5,7H2,1-2H3
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View in JSmol
Synonyms
ValueSource
ButylpropenyldisulphidGenerator
Chemical FormulaC7H14S2
Average Mass162.3100 Da
Monoisotopic Mass162.05369 Da
IUPAC Name1-(prop-1-en-1-yldisulfanyl)butane
Traditional Name1-(prop-1-en-1-yldisulfanyl)butane
CAS Registry NumberNot Available
SMILES
CCCCSSC=CC
InChI Identifier
InChI=1S/C7H14S2/c1-3-5-7-9-8-6-4-2/h4,6H,3,5,7H2,1-2H3
InChI KeyRFCWNKCKDLBCLT-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
Azadirachta indicaLOTUS 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
logP3.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.37 m³·mol⁻¹ChemAxon
Polarizability19.06 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 ID28676358  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71338636  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]