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Showing NP-Card for 1-(Methylthio)propyl propyl disulfide (NP0047528)

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Record Information
Version2.0
Created at2022-03-17 20:41:40 UTC
Updated at2022-03-17 20:41:40 UTC
NP-MRD IDNP0047528
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(Methylthio)propyl propyl disulfide
Description1-(Methylthio)propyl propyl disulfide, also known as 3-ethyl-2,4,5-trithiaoctane or DL-2,3-dimethoxy-2,3-diphenylsuccinonitrile, 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-(Methylthio)propyl propyl disulfide is possibly neutral. Outside of the human body, 1-(Methylthio)propyl propyl disulfide has been detected, but not quantified in, onion-family vegetables. This could make 1-(methylthio)propyl propyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047528 (1-(Methylthio)propyl propyl disulfide)


  Mrv0541 05061306532D          

 10  9  0  0  0  0            999 V2000
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    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
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0047528 (1-(Methylthio)propyl propyl disulfide)

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3D SDF for NP0047528 (1-(Methylthio)propyl propyl disulfide)

  Mrv0541 05061306532D          

 10  9  0  0  0  0            999 V2000
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    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
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSSC(CC)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
RBSQCQCFXKACSX-UHFFFAOYSA-N

> <FORMULA>
C7H16S3

> <MOLECULAR_WEIGHT>
196.397

> <EXACT_MASS>
196.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.440720231480597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methylsulfanyl)-1-(propyldisulfanyl)propane

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.7926359683333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.6207

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-1-(propyldisulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047528 (1-(Methylthio)propyl propyl disulfide)
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PDB for NP0047528 (1-(Methylthio)propyl propyl 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       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       6.930   1.334   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       3.850   1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       4.620   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    8   10                                                  
CONECT    8    3    7                                                       
CONECT    9    6   10                                                       
CONECT   10    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0047528 (1-(Methylthio)propyl propyl disulfide)
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SMILES for NP0047528 (1-(Methylthio)propyl propyl disulfide)
CCCSSC(CC)SC
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INCHI for NP0047528 (1-(Methylthio)propyl propyl disulfide)
InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
1-(Methylthio)propyl propyl disulphideGenerator
3-Ethyl-2,4,5-trithiaoctaneHMDB
DL-2,3-Dimethoxy-2,3-diphenylsuccinonitrileHMDB
Meso-2,3-dimethoxy-2,3-diphenylsuccinnonitrileHMDB
1-(Methylsulphanyl)-1-(propyldisulphanyl)propaneGenerator
Chemical FormulaC7H16S3
Average Mass196.3970 Da
Monoisotopic Mass196.04141 Da
IUPAC Name1-(methylsulfanyl)-1-(propyldisulfanyl)propane
Traditional Name1-(methylsulfanyl)-1-(propyldisulfanyl)propane
CAS Registry Number126876-22-0
SMILES
CCCSSC(CC)SC
InChI Identifier
InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3
InChI KeyRBSQCQCFXKACSX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
    • 

  • 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
logP3.82ALOGPS
logP3.79ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.62 m³·mol⁻¹ChemAxon
Polarizability22.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033044  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011037  
KNApSAcK IDNot Available
Chemspider ID460903  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528856  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available