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Showing NP-Card for Di-1-propenyl sulfide (NP0049591)

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Record Information
Version1.0
Created at2022-03-17 21:14:56 UTC
Updated at2022-03-17 21:14:56 UTC
NP-MRD IDNP0049591
Secondary Accession NumbersNone
Natural Product Identification
Common NameDi-1-propenyl sulfide
DescriptionDi-1-propenyl sulfide, also known as 4-thia-2,5-heptadiene, belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. Di-1-propenyl sulfide is possibly neutral. Di-1-propenyl sulfide is a brown and savory tasting compound. Outside of the human body, Di-1-propenyl sulfide has been detected, but not quantified in, onion-family vegetables. This could make di-1-propenyl sulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049591 (Di-1-propenyl sulfide)


  Mrv0541 02241215562D          

  7  6  0  0  0  0            999 V2000
   -0.7152   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0049591 (Di-1-propenyl sulfide)

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3D SDF for NP0049591 (Di-1-propenyl sulfide)

  Mrv0541 02241215562D          

  7  6  0  0  0  0            999 V2000
   -0.7152   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\S\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+

> <INCHI_KEY>
RJDJXOBGMMKPMH-GGWOSOGESA-N

> <FORMULA>
C6H10S

> <MOLECULAR_WEIGHT>
114.209

> <EXACT_MASS>
114.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.40846177338741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.2301205790000003

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.1051

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049591 (Di-1-propenyl sulfide)
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PDB for NP0049591 (Di-1-propenyl sulfide)
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      -1.335  -0.386   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000   0.384   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.335  -0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.002  -0.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -0.381   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0049591 (Di-1-propenyl sulfide)
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SMILES for NP0049591 (Di-1-propenyl sulfide)
C\C=C\S\C=C\C
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INCHI for NP0049591 (Di-1-propenyl sulfide)
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
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Synonyms
ValueSource
Di-1-propenyl sulphideGenerator
(1E)-1-[(1E)-1-Propenylsulfanyl]-1-propeneHMDB
1,1'-Thiobis-1-propene, 9ciHMDB
4-Thia-2,5-heptadieneHMDB
Di(1-propenyl) sulfideHMDB
(1E)-1-[(1E)-Prop-1-en-1-ylsulphanyl]prop-1-eneGenerator
Chemical FormulaC6H10S
Average Mass114.2090 Da
Monoisotopic Mass114.05032 Da
IUPAC Name(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene
Traditional Name(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene
CAS Registry Number33922-80-4
SMILES
C\C=C\S\C=C\C
InChI Identifier
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
InChI KeyRJDJXOBGMMKPMH-GGWOSOGESA-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 thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassThioenol ethers  
Direct ParentThioenol ethers  
Alternative Parents
Substituents
  • Thioenolether
    • 

  • 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
logP3.58ALOGPS
logP2.23ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.11 m³·mol⁻¹ChemAxon
Polarizability13.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040234  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019949  
KNApSAcK IDNot Available
Chemspider ID4521275  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5370448  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available