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Showing NP-Card for Butyl disulfide (NP0084545)

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Record Information
Version2.0
Created at2022-04-29 05:15:19 UTC
Updated at2022-04-29 05:15:19 UTC
NP-MRD IDNP0084545
Secondary Accession NumbersNone
Natural Product Identification
Common NameButyl disulfide
DescriptionDibutyl disulfide, also known as 5,6-dithiadecane, 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. Dibutyl disulfide is possibly neutral. Dibutyl disulfide is a sulfurous tasting compound. Outside of the human body, Dibutyl disulfide has been detected, but not quantified in, green vegetables and herbs and spices. Butyl disulfide is found in Ferula assa-foetida . This could make dibutyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084545 (Butyl disulfide)


  Mrv0541 02241219102D          

 10  9  0  0  0  0            999 V2000
   -6.0402   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.0661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -4.0661    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0084545 (Butyl disulfide)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.1799    0.0007   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.1783    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.6178    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    0.3473    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    1.2312    0.7793 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.5313   -0.9838 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.8121   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.4035    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    0.6816   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    1.1567    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    0.4014   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.5777   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -1.0209   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.2380    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    0.2070    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    0.3023   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    1.7111    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    0.6219    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.7216    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -1.1613   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -1.6995   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -1.3122    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.0567    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.5336   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.3357   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    1.9872   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    1.4320    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    0.3184    0.0618 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0084545 (Butyl disulfide)


  Mrv0541 02241219102D          

 10  9  0  0  0  0            999 V2000
   -6.0402   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.0661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -4.0661    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCSSCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
CUDSBWGCGSUXDB-UHFFFAOYSA-N

> <FORMULA>
C8H18S2

> <MOLECULAR_WEIGHT>
178.359

> <EXACT_MASS>
178.084991956

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.313873829758528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(butyldisulfanyl)butane

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.946405226

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.838800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084545 (Butyl disulfide)

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PDB for NP0084545 (Butyl disulfide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.275  -8.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.941  -7.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.608  -8.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.274  -7.590   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -5.940  -8.360   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -4.607  -7.590   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -3.273  -8.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.939  -7.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.606  -8.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.728  -7.590   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   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0084545 (Butyl disulfide)
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SMILES for NP0084545 (Butyl disulfide)
CCCCSSCCCC
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INCHI for NP0084545 (Butyl disulfide)
InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Dibutyl disulphideGenerator
1-(Butyldisulfanyl)butaneHMDB
5,6-DithiadecaneHMDB
Butyl disulfide (8ci)HMDB
N-Butyl disulfideHMDB
1-(Butyldisulphanyl)butaneGenerator
Chemical FormulaC8H18S2
Average Mass178.3590 Da
Monoisotopic Mass178.08499 Da
IUPAC Name1-(butyldisulfanyl)butane
Traditional Namedibutyl disulfide
CAS Registry NumberNot Available
SMILES
CCCCSSCCCC
InChI Identifier
InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
InChI KeyCUDSBWGCGSUXDB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ferula assa-foetidaPlant
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
logP4.71ALOGPS
logP3.95ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.84 m³·mol⁻¹ChemAxon
Polarizability22.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029569  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000724  
KNApSAcK IDNot Available
Chemspider ID11880  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12386  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available