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Showing NP-Card for (r)-methanesulfinyl(methyldisulfanyl)methane (NP0227220)

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Record Information
Version2.0
Created at2022-09-06 06:28:47 UTC
Updated at2022-09-06 06:28:47 UTC
NP-MRD IDNP0227220
Secondary Accession NumbersNone
Natural Product Identification
Common Name(r)-methanesulfinyl(methyldisulfanyl)methane
Description[(R)-methanesulfinyl](methyldisulfanyl)methane belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). (r)-methanesulfinyl(methyldisulfanyl)methane is found in Scorodophloeus zenkeri. Based on a literature review very few articles have been published on [(R)-methanesulfinyl](methyldisulfanyl)methane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)


  Mrv1652309062208282D          

  7  6  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
M  CHG  2   5   1   7  -1
M  END
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3D MOL for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)

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3D SDF for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)

  Mrv1652309062208282D          

  7  6  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
M  CHG  2   5   1   7  -1
M  END
> <DATABASE_ID>
NP0227220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSC[S@@+](C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS3/c1-5-6-3-7(2)4/h3H2,1-2H3/t7-/m1/s1

> <INCHI_KEY>
PVUZSKRNQWELBA-SSDOTTSWSA-N

> <FORMULA>
C3H8OS3

> <MOLECULAR_WEIGHT>
156.28

> <EXACT_MASS>
155.9737284

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.654907019473885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(R)-methanesulfinyl](methyldisulfanyl)methane

> <JCHEM_LOGP>
-0.19772739433333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.105137507053003

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.8991

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(R)-methanesulfinyl(methyldisulfanyl)methane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)
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PDB for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+1
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)
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SMILES for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)
CSSC[S@@+](C)[O-]
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INCHI for NP0227220 ((r)-methanesulfinyl(methyldisulfanyl)methane)
InChI=1S/C3H8OS3/c1-5-6-3-7(2)4/h3H2,1-2H3/t7-/m1/s1
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Synonyms
ValueSource
[(R)-Methanesulphinyl](methyldisulphanyl)methaneGenerator
Chemical FormulaC3H8OS3
Average Mass156.2800 Da
Monoisotopic Mass155.97373 Da
IUPAC Name[(R)-methanesulfinyl](methyldisulfanyl)methane
Traditional Name(R)-methanesulfinyl(methyldisulfanyl)methane
CAS Registry NumberNot Available
SMILES
CSSC[S@@+](C)[O-]
InChI Identifier
InChI=1S/C3H8OS3/c1-5-6-3-7(2)4/h3H2,1-2H3/t7-/m1/s1
InChI KeyPVUZSKRNQWELBA-SSDOTTSWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scorodophloeus zenkeriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Dialkyldisulfide
    • 

  • Sulfoxide
    • 

  • Organic disulfide
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl 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-0.2ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.9 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound162962665  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]