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Showing NP-Card for Methyl 2-propenyl pentasulfide (NP0048489)

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Record Information
Version2.0
Created at2022-03-17 20:57:16 UTC
Updated at2022-03-17 20:57:16 UTC
NP-MRD IDNP0048489
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2-propenyl pentasulfide
DescriptionMethyl 2-propenyl pentasulfide, also known as allyl methyl 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. Methyl 2-propenyl pentasulfide is possibly neutral. Outside of the human body, Methyl 2-propenyl pentasulfide has been detected, but not quantified in, onion-family vegetables. This could make methyl 2-propenyl pentasulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048489 (Methyl 2-propenyl pentasulfide)


  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
    6.3789    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2704    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  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for NP0048489 (Methyl 2-propenyl pentasulfide)

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3D SDF for NP0048489 (Methyl 2-propenyl pentasulfide)

  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
    6.3789    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2704    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  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
BFVOYECMMKLFQJ-UHFFFAOYSA-N

> <FORMULA>
C4H8S5

> <MOLECULAR_WEIGHT>
216.431

> <EXACT_MASS>
215.922953706

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.60944901958262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-5-(prop-2-en-1-yl)pentasulfane

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
3.838876885333333

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-5-(prop-2-en-1-yl)pentasulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048489 (Methyl 2-propenyl pentasulfide)
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PDB for NP0048489 (Methyl 2-propenyl pentasulfide)
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  S   UNK     0      11.907   5.335   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      13.241   6.105   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      14.575   5.335   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      15.908   6.105   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      17.242   5.335   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
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                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0048489 (Methyl 2-propenyl pentasulfide)
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SMILES for NP0048489 (Methyl 2-propenyl pentasulfide)
CSSSSSCC=C
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INCHI for NP0048489 (Methyl 2-propenyl pentasulfide)
InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3
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Synonyms
ValueSource
Methyl 2-propenyl pentasulphideGenerator
Allyl methyl pentasulfideHMDB
Methyl 2-propenyl tetrasulfideHMDB
1-Methyl-5-(prop-2-en-1-yl)pentasulphaneGenerator
Chemical FormulaC4H8S5
Average Mass216.4310 Da
Monoisotopic Mass215.92295 Da
IUPAC Name1-methyl-5-(prop-2-en-1-yl)pentasulfane
Traditional Name1-methyl-5-(prop-2-en-1-yl)pentasulfane
CAS Registry Number118023-99-7
SMILES
CSSSSSCC=C
InChI Identifier
InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3
InChI KeyBFVOYECMMKLFQJ-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 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
logP1.95ALOGPS
logP3.84ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036351  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015225  
KNApSAcK IDNot Available
Chemspider ID460802  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528713  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available