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Showing NP-Card for Di-2-propenyl pentasulfide (NP0049410)

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Record Information
Version2.0
Created at2022-03-17 21:12:06 UTC
Updated at2022-03-17 21:12:06 UTC
NP-MRD IDNP0049410
Secondary Accession NumbersNone
Natural Product Identification
Common NameDi-2-propenyl pentasulfide
DescriptionDi-2-propenyl pentasulfide, also known as allyl pentasulfide, 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. Di-2-propenyl pentasulfide is possibly neutral. Outside of the human body, Di-2-propenyl pentasulfide has been detected, but not quantified in, a few different foods, such as garlics, onion-family vegetables, and soft-necked garlics. This could make di-2-propenyl pentasulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049410 (Di-2-propenyl pentasulfide)


  Mrv0541 05061311102D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    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
    3.2408    1.4289    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
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0049410 (Di-2-propenyl pentasulfide)

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3D SDF for NP0049410 (Di-2-propenyl pentasulfide)

  Mrv0541 05061311102D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    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
    3.2408    1.4289    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
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCSSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
CPDTWYIIHJBBCB-UHFFFAOYSA-N

> <FORMULA>
C6H10S5

> <MOLECULAR_WEIGHT>
242.469

> <EXACT_MASS>
241.93860377

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.955801456268723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(prop-2-en-1-yl)pentasulfane

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
4.544302474333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.684400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(prop-2-en-1-yl)pentasulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049410 (Di-2-propenyl pentasulfide)
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PDB for NP0049410 (Di-2-propenyl pentasulfide)
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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.953   2.667   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       3.382   2.667   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      -0.619   3.437   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       2.048   3.437   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.715   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0049410 (Di-2-propenyl pentasulfide)
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SMILES for NP0049410 (Di-2-propenyl pentasulfide)
C=CCSSSSSCC=C
Download
INCHI for NP0049410 (Di-2-propenyl pentasulfide)
InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2
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View in JSmol
Synonyms
ValueSource
Di-2-propenyl pentasulphideGenerator
4,5,6,7,8-Pentathia-1,10-undecadieneHMDB
Allyl pentasulfideHMDB
Diallyl pentasulfideHMDB
Bis(prop-2-en-1-yl)pentasulphaneGenerator
Chemical FormulaC6H10S5
Average Mass242.4690 Da
Monoisotopic Mass241.93860 Da
IUPAC Namebis(prop-2-en-1-yl)pentasulfane
Traditional Namebis(prop-2-en-1-yl)pentasulfane
CAS Registry Number118686-45-6
SMILES
C=CCSSSSSCC=C
InChI Identifier
InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyCPDTWYIIHJBBCB-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...
Allium sativumFooDB
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
    • 

  • 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
logP2.39ALOGPS
logP4.54ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039459  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019060  
KNApSAcK IDNot Available
Chemspider ID8306540  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10131025  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available