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Showing NP-Card for 2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine (NP0321315)

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Record Information
Version2.0
Created at2022-09-11 23:27:42 UTC
Updated at2022-09-11 23:27:42 UTC
NP-MRD IDNP0321315
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine
Description2-({[(Methylsulfanyl)methyl]sulfanyl}sulfinyl)pyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine is found in Allium stipitatum. Based on a literature review very few articles have been published on 2-({[(methylsulfanyl)methyl]sulfanyl}sulfinyl)pyridine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)


  Mrv1652309122201272D          

 12 12  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   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  1  0  0  0  0
  5  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  CHG  2   5   1   6  -1
M  END
Download

3D MOL for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.1579    0.5273   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    0.0028    0.9177 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.5033   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.0032    0.8701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -1.5436   -0.5644 S   0  0  0  0  0  3  0  0  0  0  0  0
   -0.7808   -3.1360   -0.3459 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7856   -0.4603   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -0.7814    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    0.0561    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.2460    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    1.5476   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.6939   -0.9927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    0.8312    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    1.4322   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -0.3220   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.2962   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.3458   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -1.7187    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.2467    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    1.9440    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    2.4838   -1.3405 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  1  0
  5  6  1  1
  5  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
M  CHG  2   5   1   6  -1
M  END
Download

3D SDF for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)


  Mrv1652309122201272D          

 12 12  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   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  1  0  0  0  0
  5  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  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
NP0321315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCS[S+]([O-])C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NOS3/c1-10-6-11-12(9)7-4-2-3-5-8-7/h2-5H,6H2,1H3

> <INCHI_KEY>
DITAIUNGQQWDEA-UHFFFAOYSA-N

> <FORMULA>
C7H9NOS3

> <MOLECULAR_WEIGHT>
219.34

> <EXACT_MASS>
218.984627436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
21.900681877363258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(methylsulfanyl)methyl]sulfanyl}sulfinyl)pyridine

> <JCHEM_LOGP>
1.1401120651240542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.357611229965846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.175420861795898

> <JCHEM_POLAR_SURFACE_AREA>
35.95

> <JCHEM_REFRACTIVITY>
58.40850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)

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PDB for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.334  -5.390   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+1
HETATM    6  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+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   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 NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)
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SMILES for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)
CSCS[S+]([O-])C1=CC=CC=N1
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INCHI for NP0321315 (2-{[(methylsulfanyl)methyl]sulfanylsulfinyl}pyridine)
InChI=1S/C7H9NOS3/c1-10-6-11-12(9)7-4-2-3-5-8-7/h2-5H,6H2,1H3
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View in JSmol
Synonyms
ValueSource
2-({[(methylsulphanyl)methyl]sulphanyl}sulphinyl)pyridineGenerator
Chemical FormulaC7H9NOS3
Average Mass219.3400 Da
Monoisotopic Mass218.98463 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CSCS[S+]([O-])C1=CC=CC=N1
InChI Identifier
InChI=1S/C7H9NOS3/c1-10-6-11-12(9)7-4-2-3-5-8-7/h2-5H,6H2,1H3
InChI KeyDITAIUNGQQWDEA-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
Allium stipitatumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassNot Available
Direct ParentPyridines and derivatives  
Alternative Parents
Substituents
  • Pyridine
    • 

  • Thiosulfinic acid ester
    • 

  • Heteroaromatic compound
    • 

  • Thioether
    • 

  • Sulfinyl compound
    • 

  • Sulfenyl compound
    • 

  • Dialkylthioether
    • 

  • Azacycle
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00056921  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162842947  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]