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Showing NP-Card for S-Methyl methanesulfinothioate (NP0047445)

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Record Information
Version1.0
Created at2022-03-17 20:40:20 UTC
Updated at2022-03-17 20:40:20 UTC
NP-MRD IDNP0047445
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Methyl methanesulfinothioate
DescriptionS-Methyl methanesulfinothioate, also known as S-methylmethane thiosulfinate or dimethyldisulfide, S-oxide, belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-Methyl methanesulfinothioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, S-Methyl methanesulfinothioate has been detected, but not quantified in, garden onions and onion-family vegetables. This could make S-methyl methanesulfinothioate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047445 (S-Methyl methanesulfinothioate)


  Mrv0541 02241212372D          

  5  4  0  0  0  0            999 V2000
   -2.0037    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    2.7107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    1.8857    0.0000 O   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
  3  5  2  0  0  0  0
M  END
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3D MOL for NP0047445 (S-Methyl methanesulfinothioate)

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3D SDF for NP0047445 (S-Methyl methanesulfinothioate)

  Mrv0541 02241212372D          

  5  4  0  0  0  0            999 V2000
   -2.0037    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    2.7107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    1.8857    0.0000 O   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
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3

> <INCHI_KEY>
RRGUMJYEQDVBFP-UHFFFAOYSA-N

> <FORMULA>
C2H6OS2

> <MOLECULAR_WEIGHT>
110.198

> <EXACT_MASS>
109.986006194

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.447144180048138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methanesulfinylsulfanyl)methane

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.4510000000000003

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.575460534879308

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.718000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methanesulfinylsulfanyl)methane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047445 (S-Methyl methanesulfinothioate)
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PDB for NP0047445 (S-Methyl methanesulfinothioate)
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      -3.740   5.060   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.407   5.830   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -1.073   5.060   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       0.261   5.830   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.073   3.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0047445 (S-Methyl methanesulfinothioate)
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SMILES for NP0047445 (S-Methyl methanesulfinothioate)
CSS(C)=O
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INCHI for NP0047445 (S-Methyl methanesulfinothioate)
InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3
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View in JSmol
Synonyms
ValueSource
S-Methyl methanesulfinothioic acidGenerator
S-Methyl methanesulphinothioateGenerator
S-Methyl methanesulphinothioic acidGenerator
S-Methylmethane thiosulfinateHMDB
S-Methylmethane thiosulfinic acidHMDB
S-Methylmethane thiosulphinateHMDB
S-Methylmethane thiosulphinic acidHMDB
Dimethyl thiosulfinateHMDB
Dimethyldisulfide, S-oxideHMDB
Methanesulfinic acid, thio-, S-methyl ester (6ci,7ci,8ci)HMDB
Methanesulfinothioic acid, S-methyl esterHMDB
Methyl methane thiosulphinateHMDB
Methyl methanethiosulfinateHMDB
S-Methyl methanethiosulfinateHMDB
S-Methyl thiomethanesulfinateHMDB
Methyl methanethiosulfinate, (+-)-isomerHMDB
Methyl methane thiosulfinateHMDB
Methyl methanethiosulfinate, (R)-isomerHMDB
Methyl methanethiosulfinate, (S)-isomerHMDB
(Methanesulphinylsulphanyl)methaneGenerator
Chemical FormulaC2H6OS2
Average Mass110.1980 Da
Monoisotopic Mass109.98601 Da
IUPAC Name(methanesulfinylsulfanyl)methane
Traditional Name(methanesulfinylsulfanyl)methane
CAS Registry Number13882-12-7
SMILES
CSS(C)=O
InChI Identifier
InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3
InChI KeyRRGUMJYEQDVBFP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
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...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiosulfinic acid esters  
Sub ClassNot Available
Direct ParentThiosulfinic acid esters  
Alternative Parents
Substituents
  • Thiosulfinic acid ester
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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-0.88ALOGPS
logP0.45ChemAxon
logS-0.31ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.72 m³·mol⁻¹ChemAxon
Polarizability10.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032739  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010701  
KNApSAcK IDNot Available
Chemspider ID85904  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95200  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available