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Showing NP-Card for Ethyl 1-(ethylthio)ethyl disulfide (NP0334904)

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Record Information
Version2.0
Created at2024-09-10 23:00:48 UTC
Updated at2024-09-10 23:00:49 UTC
NP-MRD IDNP0334904
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 1-(ethylthio)ethyl disulfide
Description Based on a literature review very few articles have been published on Ethyl 1-(ethylthio)ethyl disulfide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)


  Mrv2104 05262301332D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)

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3D SDF for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)

  Mrv2104 05262301332D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSSC(C)SCC

> <INCHI_IDENTIFIER>
InChI=1/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
WTPKMZOVHXHDKV-UHFFFAOYNA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.36

> <EXACT_MASS>
182.025763973

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.680577683304637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane

> <JCHEM_LOGP>
2.886270435666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.4257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)
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PDB for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -2.310   1.334   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    7    9                                                  
CONECT    7    4    6                                                       
CONECT    8    5    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)
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SMILES for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)
CCSSC(C)SCC
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INCHI for NP0334904 (Ethyl 1-(ethylthio)ethyl disulfide)
InChI=1/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
Ethyl 1-(ethylthio)ethyl disulphideGenerator
Chemical FormulaC6H14S3
Average Mass182.3600 Da
Monoisotopic Mass182.02576 Da
IUPAC Name1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane
Traditional Name1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane
CAS Registry NumberNot Available
SMILES
CCSSC(C)SCC
InChI Identifier
InChI=1/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3
InChI KeyWTPKMZOVHXHDKV-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.43 m³·mol⁻¹ChemAxon
Polarizability20.68 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 IDNot Available
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