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Showing NP-Card for Allyl 1-(methylthio)ethyl disulfide (NP0085140)

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Record Information
Version2.0
Created at2022-04-29 05:45:02 UTC
Updated at2022-04-29 05:45:02 UTC
NP-MRD IDNP0085140
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl 1-(methylthio)ethyl disulfide
Description1-(Methylthio)ethyl 2-propenyl disulfide, also known as allyl 1-(methylthio)ethyl disulfide, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 1-(Methylthio)ethyl 2-propenyl disulfide is possibly neutral. Outside of the human body, 1-(Methylthio)ethyl 2-propenyl disulfide has been detected, but not quantified in, onion-family vegetables. Allyl 1-(methylthio)ethyl disulfide is found in Allium tuberosum . This could make 1-(methylthio)ethyl 2-propenyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)


  Mrv0541 05061306222D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   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
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7842   -0.9475   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.2082    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    1.1528   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    1.4565    1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.2891    1.5533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.3676    0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6758    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.0108    0.9485 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    1.2412   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.2832   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -1.6005    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.5002    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.1091   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.6680   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.1036   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -1.7949   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -1.6728    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -2.4938    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    1.2454    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    2.2195   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.4170   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  9 19  1  0
  9 20  1  0
  9 21  1  0
  6 15  1  6
  7 16  1  0
  7 17  1  0
  7 18  1  0
  3 13  1  0
  3 14  1  0
  2 12  1  0
  1 10  1  0
  1 11  1  0
M  END
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3D SDF for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)


  Mrv0541 05061306222D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   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
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(C)SSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3

> <INCHI_KEY>
JLUAARRGSDKZGD-UHFFFAOYSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.187930351634296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.007682314

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.042

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)

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PDB for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       7.645   1.334   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    6                                                       
CONECT    8    5    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)
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SMILES for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)
CSC(C)SSCC=C
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INCHI for NP0085140 (Allyl 1-(methylthio)ethyl disulfide)
InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
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Synonyms
ValueSource
1-(Methylthio)ethyl 2-propenyl disulphideGenerator
Allyl 1-(methylthio)ethyl disulfideHMDB
3-{[1-(methylsulphanyl)ethyl]disulphanyl}prop-1-eneGenerator
Chemical FormulaC6H12S3
Average Mass180.3540 Da
Monoisotopic Mass180.01011 Da
IUPAC Name3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene
Traditional Name3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene
CAS Registry NumberNot Available
SMILES
CSC(C)SSCC=C
InChI Identifier
InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
InChI KeyJLUAARRGSDKZGD-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
Allium tuberosumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassAllyl sulfur compounds  
Sub ClassNot Available
Direct ParentAllyl sulfur compounds  
Alternative Parents
Substituents
  • Allyl sulfur compound
    • 

  • Dialkyldisulfide
    • 

  • Organic disulfide
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
logP2.57ALOGPS
logP3.01ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.04 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032115  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008837  
KNApSAcK IDNot Available
Chemspider ID4934395  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429018  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available