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Showing NP-Card for Isopropyl propyl trisulfide (NP0047227)

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Record Information
Version2.0
Created at2022-03-17 20:36:41 UTC
Updated at2022-03-17 20:36:41 UTC
NP-MRD IDNP0047227
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsopropyl propyl trisulfide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047227 (Isopropyl propyl trisulfide)


  Mrv0541 02241212382D          

 10  9  0  0  0  0            999 V2000
   -2.7771    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    3.5063    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  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for NP0047227 (Isopropyl propyl trisulfide)

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3D SDF for NP0047227 (Isopropyl propyl trisulfide)

  Mrv0541 02241212382D          

 10  9  0  0  0  0            999 V2000
   -2.7771    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    2.6813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    3.5063    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  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSSSCC(C)C

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

> <INCHI_KEY>
WXMVAYIYSNRPKO-UHFFFAOYSA-N

> <FORMULA>
C7H16S3

> <MOLECULAR_WEIGHT>
196.397

> <EXACT_MASS>
196.041412582

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.330945000027903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methylpropyl)-3-propyltrisulfane

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.016639266

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
55.864200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methylpropyl)-3-propyltrisulfane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047227 (Isopropyl propyl trisulfide)
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PDB for NP0047227 (Isopropyl propyl 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      -5.184   5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850   4.235   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -2.517   5.005   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      -1.183   4.235   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.151   5.005   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       1.484   4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.818   5.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.152   4.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.518   4.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.184   6.545   0.000  0.00  0.00           C+0
CONECT    1    2    9   10                                                  
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                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0047227 (Isopropyl propyl trisulfide)
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SMILES for NP0047227 (Isopropyl propyl trisulfide)
CCCSSSCC(C)C
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INCHI for NP0047227 (Isopropyl propyl trisulfide)
InChI=1S/C7H16S3/c1-4-5-8-10-9-6-7(2)3/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
Isopropyl propyl trisulphideGenerator
Chemical FormulaC7H16S3
Average Mass196.3970 Da
Monoisotopic Mass196.04141 Da
IUPAC Name1-(2-methylpropyl)-3-propyltrisulfane
Traditional Name1-(2-methylpropyl)-3-propyltrisulfane
CAS Registry NumberNot Available
SMILES
CCCSSSCC(C)C
InChI Identifier
InChI=1S/C7H16S3/c1-4-5-8-10-9-6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyWXMVAYIYSNRPKO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Mans Boelens, Pieter J. de Valois, Henk J. Wobben, and Arne van der Gen. Volatile Flavor Compound...
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
    • 

  • 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
logP3.95ALOGPS
logP4.02ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.86 m³·mol⁻¹ChemAxon
Polarizability22.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007888  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available