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Showing NP-Card for (methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane (NP0296312)

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Record Information
Version1.0
Created at2022-09-10 05:49:04 UTC
Updated at2022-09-10 05:49:05 UTC
NP-MRD IDNP0296312
Secondary Accession NumbersNone
Natural Product Identification
Common Name(methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane
Description2,4,5,7-Tetrathiaoctane-4-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). (methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane is found in Tulbaghia violacea. 2,4,5,7-Tetrathiaoctane-4-oxide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)


  Mrv1533004171521382D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.6135    0.5272   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.6105    0.8516 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.5572    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.8826    1.3867 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.0548    0.8458 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3714    1.4320    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.6199   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.1439   -1.1556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    0.9503    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.5701    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.4307   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    1.3346   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.1546   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -1.5019   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.3496   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.7166   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    2.0097    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813    0.9004    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    0.4786    1.2113 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
  5  4  1  6
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)


  Mrv1533004171521382D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCSS(=O)CSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS4/c1-6-3-8-9(5)4-7-2/h3-4H2,1-2H3

> <INCHI_KEY>
OLGUWIFTRJBTOD-UHFFFAOYSA-N

> <FORMULA>
C4H10OS4

> <MOLECULAR_WEIGHT>
202.36

> <EXACT_MASS>
201.961449638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
20.964537068960073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
2.5484000000000004

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.774202159965501

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.74040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)

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PDB for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.286   3.437   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)
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SMILES for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)
CSCSS(=O)CSC
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INCHI for NP0296312 ((methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane)
InChI=1S/C4H10OS4/c1-6-3-8-9(5)4-7-2/h3-4H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H10OS4
Average Mass202.3600 Da
Monoisotopic Mass201.96145 Da
IUPAC Name(methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane
Traditional Name(methylsulfanyl)[(methylsulfanyl)methanesulfinylsulfanyl]methane
CAS Registry NumberNot Available
SMILES
CSCSS(=O)CSC
InChI Identifier
InChI=1S/C4H10OS4/c1-6-3-8-9(5)4-7-2/h3-4H2,1-2H3
InChI KeyOLGUWIFTRJBTOD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tulbaghia violaceaLOTUS Database
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
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Thioether
    • 

  • 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
logP0.25ALOGPS
logP2.55ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.74 m³·mol⁻¹ChemAxon
Polarizability20.96 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 Compound91219405  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]