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Showing NP-Card for Bis(methylsulfonylmethyl) disulfide (NP0049802)

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Record Information
Version2.0
Created at2022-03-17 21:18:22 UTC
Updated at2022-03-17 21:18:22 UTC
NP-MRD IDNP0049802
Secondary Accession NumbersNone
Natural Product Identification
Common NameBis(methylsulfonylmethyl) disulfide
DescriptionBis(methylsulfonylmethyl) disulfide, also known as BMSMDS or dithiobis((methylsulfonyl)-methane, belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. Bis(methylsulfonylmethyl) disulfide is possibly neutral. Outside of the human body, Bis(methylsulfonylmethyl) disulfide has been detected, but not quantified in, mushrooms and onion-family vegetables. Bis(methylsulfonylmethyl) disulfide is found in Lentinus edodes . This could make bis(methylsulfonylmethyl) disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049802 (Bis(methylsulfonylmethyl) disulfide)


  Mrv0541 02241218562D          

 12 11  0  0  0  0            999 V2000
   -1.8047   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.2403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.2403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    0.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  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
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for NP0049802 (Bis(methylsulfonylmethyl) disulfide)

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3D SDF for NP0049802 (Bis(methylsulfonylmethyl) disulfide)

  Mrv0541 02241218562D          

 12 11  0  0  0  0            999 V2000
   -1.8047   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.2403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.2403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    0.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  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
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)(=O)CSSCS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4S4/c1-11(5,6)3-9-10-4-12(2,7)8/h3-4H2,1-2H3

> <INCHI_KEY>
IOXAYNQOZILPBK-UHFFFAOYSA-N

> <FORMULA>
C4H10O4S4

> <MOLECULAR_WEIGHT>
250.38

> <EXACT_MASS>
249.946191568

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.03506586722689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(methanesulfonylmethyl)disulfanyl]methanesulfonylmethane

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.5319226459999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
53.107800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(methanesulfonylmethyl)disulfanyl]methanesulfonylmethane

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049802 (Bis(methylsulfonylmethyl) disulfide)
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PDB for NP0049802 (Bis(methylsulfonylmethyl) disulfide)
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      -3.369  -1.946   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.369  -0.449   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -4.117   0.898   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.871   0.299   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.673  -0.449   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.673   0.299   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.021  -0.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.369   1.946   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.866  -0.449   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.866   0.299   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       3.369   0.299   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       4.117  -0.898   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8   11                                                            
CONECT    9    2                                                            
CONECT   10   11                                                            
CONECT   11    7    8   10   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0049802 (Bis(methylsulfonylmethyl) disulfide)
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SMILES for NP0049802 (Bis(methylsulfonylmethyl) disulfide)
CS(=O)(=O)CSSCS(C)(=O)=O
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INCHI for NP0049802 (Bis(methylsulfonylmethyl) disulfide)
InChI=1S/C4H10O4S4/c1-11(5,6)3-9-10-4-12(2,7)8/h3-4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Bis(methylsulphonylmethyl) disulphideGenerator
Bis((methylsulfonyl)methyl)disulfideHMDB
BMSMDSHMDB
Dithiobis((methylsulfonyl)-methaneHMDB
[(Methanesulphonylmethyl)disulphanyl]methanesulphonylmethaneGenerator
Chemical FormulaC4H10O4S4
Average Mass250.3800 Da
Monoisotopic Mass249.94619 Da
IUPAC Name[(methanesulfonylmethyl)disulfanyl]methanesulfonylmethane
Traditional Name[(methanesulfonylmethyl)disulfanyl]methanesulfonylmethane
CAS Registry Number74963-70-5
SMILES
CS(=O)(=O)CSSCS(C)(=O)=O
InChI Identifier
InChI=1S/C4H10O4S4/c1-11(5,6)3-9-10-4-12(2,7)8/h3-4H2,1-2H3
InChI KeyIOXAYNQOZILPBK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Lentinus edodesFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfonyls  
Sub ClassSulfones  
Direct ParentSulfones  
Alternative Parents
Substituents
  • Sulfone
    • 

  • Dialkyldisulfide
    • 

  • Organic disulfide
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP-0.28ALOGPS
logP-1.5ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.11 m³·mol⁻¹ChemAxon
Polarizability23.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041188  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021084  
KNApSAcK IDNot Available
Chemspider ID168868  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound194638  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available