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Showing NP-Card for 1-(methyldisulfanyl)butane (NP0298426)

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Record Information
Version2.0
Created at2022-09-10 09:40:31 UTC
Updated at2022-09-10 09:40:31 UTC
NP-MRD IDNP0298426
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(methyldisulfanyl)butane
DescriptionButyl methyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. 1-(methyldisulfanyl)butane is found in Azadirachta indica. Based on a literature review very few articles have been published on Butyl methyl disulfide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0298426 (1-(methyldisulfanyl)butane)


  Mrv1652309102211402D          

  7  6  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   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
  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  1  0  0  0  0
M  END
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3D MOL for NP0298426 (1-(methyldisulfanyl)butane)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9408    1.0661    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.4455   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -1.0091   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.8305   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.8756   -0.4556 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.1901   -0.7398 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    0.9992    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.7571    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.6938    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.3448    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    0.9173   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    0.6312    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.1499   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -1.3983    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.4408   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.8765   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.8910    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    0.6341    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.3907    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for NP0298426 (1-(methyldisulfanyl)butane)


  Mrv1652309102211402D          

  7  6  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   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
  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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3

> <INCHI_KEY>
ABUPWXCYFWRZKL-UHFFFAOYSA-N

> <FORMULA>
C5H12S2

> <MOLECULAR_WEIGHT>
136.27

> <EXACT_MASS>
136.038042734

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.997590907651357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methyldisulfanyl)butane

> <JCHEM_LOGP>
2.6483304456666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)butane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0298426 (1-(methyldisulfanyl)butane)

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PDB for NP0298426 (1-(methyldisulfanyl)butane)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
HETATM    7  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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0298426 (1-(methyldisulfanyl)butane)
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SMILES for NP0298426 (1-(methyldisulfanyl)butane)
CCCCSSC
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INCHI for NP0298426 (1-(methyldisulfanyl)butane)
InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Butyl methyl disulphideGenerator
Chemical FormulaC5H12S2
Average Mass136.2700 Da
Monoisotopic Mass136.03804 Da
IUPAC Name1-(methyldisulfanyl)butane
Traditional Name1-(methyldisulfanyl)butane
CAS Registry NumberNot Available
SMILES
CCCCSSC
InChI Identifier
InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3
InChI KeyABUPWXCYFWRZKL-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 dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassDialkyldisulfides  
Direct ParentDialkyldisulfides  
Alternative Parents
Substituents
  • Dialkyldisulfide
    • 

  • 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
logP2.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.99 m³·mol⁻¹ChemAxon
Polarizability16 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 ID455294  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521941  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]