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Showing NP-Card for (methylthio-methyl)sulfone (NP0075576)

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Record Information
Version2.0
Created at2022-04-28 20:50:24 UTC
Updated at2022-04-28 20:50:24 UTC
NP-MRD IDNP0075576
Secondary Accession NumbersNone
Natural Product Identification
Common Name(methylthio-methyl)sulfone
Description(Methylsulfanyl)methanesulfonylbenzene belongs to the class of organic compounds known as benzenesulfonyl compounds. (methylthio-methyl)sulfone is found in Dioncophyllum thollonii. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group (methylsulfanyl)methanesulfonylbenzene is an extremely weak acidic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0075576 ((methylthio-methyl)sulfone)


  Mrv1533004241523342D          

 12 12  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0075576 ((methylthio-methyl)sulfone)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.2149    1.3080   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.1556   -1.2142 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573   -1.3500   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.0456    1.0007 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4688   -2.3714    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.0931    1.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -0.3722    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    0.9987    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.5042   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.6953   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -0.6694   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.2155    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.6062    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    0.8349    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    2.2091   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.7971    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -2.0991   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    1.6909    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    2.5751   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    1.0507   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.3250   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -2.2902    0.1295 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  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0075576 ((methylthio-methyl)sulfone)


  Mrv1533004241523342D          

 12 12  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2S2/c1-11-7-12(9,10)8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
XBGGZYQBIQAYII-UHFFFAOYSA-N

> <FORMULA>
C8H10O2S2

> <MOLECULAR_WEIGHT>
202.29

> <EXACT_MASS>
202.01222191

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.19646435280566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(methylsulfanyl)methanesulfonylbenzene

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.6631552576666668

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.192726516058123

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
52.04520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)methanesulfonylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0075576 ((methylthio-methyl)sulfone)

Download
PDB for NP0075576 ((methylthio-methyl)sulfone)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0075576 ((methylthio-methyl)sulfone)
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SMILES for NP0075576 ((methylthio-methyl)sulfone)
CSCS(=O)(=O)C1=CC=CC=C1
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INCHI for NP0075576 ((methylthio-methyl)sulfone)
InChI=1S/C8H10O2S2/c1-11-7-12(9,10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
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View in JSmol
Synonyms
ValueSource
(Methylsulphanyl)methanesulphonylbenzeneGenerator
Chemical FormulaC8H10O2S2
Average Mass202.2900 Da
Monoisotopic Mass202.01222 Da
IUPAC Name(methylsulfanyl)methanesulfonylbenzene
Traditional Name(methylsulfanyl)methanesulfonylbenzene
CAS Registry NumberNot Available
SMILES
CSCS(=O)(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O2S2/c1-11-7-12(9,10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyXBGGZYQBIQAYII-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
Dioncophyllum tholloniPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzenesulfonyl compounds  
Direct ParentBenzenesulfonyl compounds  
Alternative Parents
Substituents
  • Benzenesulfonyl group
    • 

  • Sulfonyl
    • 

  • Sulfone
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.9ALOGPS
logP1.66ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)18.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.05 m³·mol⁻¹ChemAxon
Polarizability20.2 ųChemAxon
Number of Rings1ChemAxon
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