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Showing NP-Card for 2-Propenyl tetrasulfide (NP0046176)

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Record Information
Version2.0
Created at2022-03-17 19:49:43 UTC
Updated at2022-03-17 19:49:43 UTC
NP-MRD IDNP0046176
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Propenyl tetrasulfide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046176 (2-Propenyl tetrasulfide)


  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
   -4.0809    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    3.4768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    3.0643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    3.4768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    3.0643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
M  END
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3D MOL for NP0046176 (2-Propenyl tetrasulfide)

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3D SDF for NP0046176 (2-Propenyl tetrasulfide)

  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
   -4.0809    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    3.4768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    3.0643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    3.4768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    3.0643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
M  END
> <DATABASE_ID>
NP0046176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S4/c1-2-3-5-7-6-4/h2,4H,1,3H2

> <INCHI_KEY>
LLONXRPRSDJBOF-UHFFFAOYSA-N

> <FORMULA>
C3H6S4

> <MOLECULAR_WEIGHT>
170.34

> <EXACT_MASS>
169.935232952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.310911890068386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-2-en-1-yldisulfanyl)dithioperoxol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
3.0913303216666668

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.13131952785419

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.7759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yldisulfanyldithioperoxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046176 (2-Propenyl tetrasulfide)
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PDB for NP0046176 (2-Propenyl tetrasulfide)
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      -7.618   5.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.284   6.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.950   5.720   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -3.617   6.490   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      -2.283   5.720   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.949   6.490   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.384   5.720   0.000  0.00  0.00           S+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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0046176 (2-Propenyl tetrasulfide)
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SMILES for NP0046176 (2-Propenyl tetrasulfide)
SSSSCC=C
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INCHI for NP0046176 (2-Propenyl tetrasulfide)
InChI=1S/C3H6S4/c1-2-3-5-7-6-4/h2,4H,1,3H2
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Synonyms
ValueSource
2-Propenyl tetrasulphideGenerator
Chemical FormulaC3H6S4
Average Mass170.3400 Da
Monoisotopic Mass169.93523 Da
IUPAC Name(prop-2-en-1-yldisulfanyl)dithioperoxol
Traditional Nameprop-2-en-1-yldisulfanyldithioperoxol
CAS Registry NumberNot Available
SMILES
SSSSCC=C
InChI Identifier
InChI=1S/C3H6S4/c1-2-3-5-7-6-4/h2,4H,1,3H2
InChI KeyLLONXRPRSDJBOF-UHFFFAOYSA-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 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
logP1.39ALOGPS
logP3.09ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.78 m³·mol⁻¹ChemAxon
Polarizability16.31 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 IDFDB003540  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85670385  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available