Np mrd loader

Showing NP-Card for Bis(methylthio) selenide (NP0084706)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-29 05:22:32 UTC
Updated at2022-04-29 05:22:32 UTC
NP-MRD IDNP0084706
Secondary Accession NumbersNone
Natural Product Identification
Common NameBis(methylthio) selenide
DescriptionBis(methylthio) selenide belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom. Bis(methylthio) selenide is possibly neutral. Outside of the human body, Bis(methylthio) selenide has been detected, but not quantified in, onion-family vegetables. Bis(methylthio) selenide is found in Allium sp. This could make bis(methylthio) selenide a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084706 (Bis(methylthio) selenide)


  Mrv0541 05061305342D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for NP0084706 (Bis(methylthio) selenide)

     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.0842   -0.2782   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.8008    0.8104 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -0.3224    1.0615 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.4302    0.5061   -0.4817 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    0.2007    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.1982    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.3413   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    0.0630   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.1859    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    1.2066    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.4512   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
M  END
Download

3D SDF for NP0084706 (Bis(methylthio) selenide)


  Mrv0541 05061305342D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS[Se]SC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S2Se/c1-3-5-4-2/h1-2H3

> <INCHI_KEY>
SMYUGMJGEHVHJO-UHFFFAOYSA-N

> <FORMULA>
C2H6S2Se

> <MOLECULAR_WEIGHT>
173.16

> <EXACT_MASS>
173.9076134

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.579969915792882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(methylsulfanyl)selanyl]sulfanyl}methane

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.4285

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.2621

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(methylsulfanyl)selanyl]sulfanyl}methane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0084706 (Bis(methylthio) selenide)

Download
PDB for NP0084706 (Bis(methylthio) selenide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -1.540   0.000   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    5 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

Download
3D PDB for NP0084706 (Bis(methylthio) selenide)
Download
SMILES for NP0084706 (Bis(methylthio) selenide)
CS[Se]SC
Download
INCHI for NP0084706 (Bis(methylthio) selenide)
InChI=1S/C2H6S2Se/c1-3-5-4-2/h1-2H3
Download
View in JSmol
Synonyms
ValueSource
2,4-Dithia-3-selenapentaneHMDB
SeS-methyl methanesulfeno(selenothioperoxoate), 13ciHMDB
[Selenobis(thio)]bismethane, 9ciHMDB
{[(methylsulphanyl)selanyl]sulphanyl}methaneGenerator
Chemical FormulaC2H6S2Se
Average Mass173.1600 Da
Monoisotopic Mass173.90761 Da
IUPAC Name{[(methylsulfanyl)selanyl]sulfanyl}methane
Traditional Name{[(methylsulfanyl)selanyl]sulfanyl}methane
CAS Registry NumberNot Available
SMILES
CS[Se]SC
InChI Identifier
InChI=1S/C2H6S2Se/c1-3-5-4-2/h1-2H3
InChI KeySMYUGMJGEHVHJO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sp.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioselenides  
Sub ClassNot Available
Direct ParentThioselenides  
Alternative Parents
Substituents
  • Thioselenide
    • 

  • 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
logP1.35ALOGPS
logP1.43ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.26 m³·mol⁻¹ChemAxon
Polarizability12.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030876  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002837  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14933478  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available