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Showing NP-Card for 2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide (NP0047215)

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Record Information
Version2.0
Created at2022-03-17 20:36:30 UTC
Updated at2022-03-17 20:36:30 UTC
NP-MRD IDNP0047215
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)


  Mrv0541 02241212532D          

  8  9  0  0  0  0            999 V2000
    1.9571   -1.4539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -1.4540    0.0000 S   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)

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3D SDF for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)

  Mrv0541 02241212532D          

  8  9  0  0  0  0            999 V2000
    1.9571   -1.4539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -1.4540    0.0000 S   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2SC(S2)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-4(2)6-7-5(3)8-6/h3-6H,1-2H3

> <INCHI_KEY>
YKHZXLJBTAIXHG-UHFFFAOYSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.274

> <EXACT_MASS>
146.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032754254051216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5,6-dithiabicyclo[2.1.1]hexane

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.4717173413333335

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.594

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5,6-dithiabicyclo[2.1.1]hexane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)
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PDB for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)
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  S   UNK     0       3.653  -2.714   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       2.883  -4.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.343  -4.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.343  -1.380   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.883  -1.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.254  -0.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.254  -5.137   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.113  -2.714   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4    1    8                                                  
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END

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3D PDB for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)
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SMILES for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)
CC1C2SC(S2)C1C
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INCHI for NP0047215 (2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide)
InChI=1S/C6H10S2/c1-3-4(2)6-7-5(3)8-6/h3-6H,1-2H3
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SynonymsNot Available
Chemical FormulaC6H10S2
Average Mass146.2740 Da
Monoisotopic Mass146.02239 Da
IUPAC Name2,3-dimethyl-5,6-dithiabicyclo[2.1.1]hexane
Traditional Name2,3-dimethyl-5,6-dithiabicyclo[2.1.1]hexane
CAS Registry NumberNot Available
SMILES
CC1C2SC(S2)C1C
InChI Identifier
InChI=1S/C6H10S2/c1-3-4(2)6-7-5(3)8-6/h3-6H,1-2H3
InChI KeyYKHZXLJBTAIXHG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiolanes  
Sub ClassNot Available
Direct ParentThiolanes  
Alternative Parents
Substituents
  • Thiolane
    • 

  • Dithietane
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP1.49ALOGPS
logP2.47ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.59 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007843  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85447654  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available