Np mrd loader

Showing NP-Card for Allyl-1-propenyl trisulfide (NP0046182)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 19:49:49 UTC
Updated at2022-03-17 19:49:49 UTC
NP-MRD IDNP0046182
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl-1-propenyl trisulfide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046182 (Allyl-1-propenyl trisulfide)


  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
   -3.6095    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for NP0046182 (Allyl-1-propenyl trisulfide)

Download
3D SDF for NP0046182 (Allyl-1-propenyl trisulfide)

  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
   -3.6095    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\SSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+

> <INCHI_KEY>
ABXMBMQLMGNKES-GQCTYLIASA-N

> <FORMULA>
C6H10S3

> <MOLECULAR_WEIGHT>
178.339

> <EXACT_MASS>
177.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.598951848583347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.3872115266666665

> <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>
51.4136

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046182 (Allyl-1-propenyl trisulfide)
Download
PDB for NP0046182 (Allyl-1-propenyl trisulfide)
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      -6.738   0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.404   1.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.070   0.880   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.737   1.650   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      -1.403   0.880   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.069   1.650   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.264   0.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.598   1.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.932   0.880   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0046182 (Allyl-1-propenyl trisulfide)
Download
SMILES for NP0046182 (Allyl-1-propenyl trisulfide)
C\C=C\SSSCC=C
Download
INCHI for NP0046182 (Allyl-1-propenyl trisulfide)
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
Download
View in JSmol
Synonyms
ValueSource
Allyl-1-propenyl trisulphideGenerator
trans-1-Propenyl allyl trisulphideGenerator
Chemical FormulaC6H10S3
Average Mass178.3390 Da
Monoisotopic Mass177.99446 Da
IUPAC Name1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane
Traditional Name1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane
CAS Registry NumberNot Available
SMILES
C\C=C\SSSCC=C
InChI Identifier
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
InChI KeyABXMBMQLMGNKES-GQCTYLIASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic trisulfides  
Sub ClassNot Available
Direct ParentOrganic trisulfides  
Alternative Parents
Substituents
  • Organic trisulfide
    • 

  • 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
logP3.09ALOGPS
logP3.39ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability18.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003561  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352909  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available