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Showing NP-Card for Methyl 2-pyridinesulfinothioate (NP0086373)

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Record Information
Version2.0
Created at2022-04-29 06:40:51 UTC
Updated at2022-04-29 06:40:51 UTC
NP-MRD IDNP0086373
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2-pyridinesulfinothioate
Description2-[(Methylthio)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. Methyl 2-pyridinesulfinothioate is found in Allium stipitatum. Based on a literature review very few articles have been published on 2-[(Methylthio)sulfinyl]pyridine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086373 (Methyl 2-pyridinesulfinothioate)


  Mrv1652304292208402D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
M  END
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3D MOL for NP0086373 (Methyl 2-pyridinesulfinothioate)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.5023    0.8035   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.8116   -1.4934 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.0010   -1.0662 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.2886   -1.8750   -2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.5682   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.3483    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.0048    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    0.1272    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -0.0963   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4315   -1.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.8043   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.1073   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5590    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -0.4646    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.1616    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.4010    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.0143   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for NP0086373 (Methyl 2-pyridinesulfinothioate)


  Mrv1652304292208402D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSS(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NOS2/c1-9-10(8)6-4-2-3-5-7-6/h2-5H,1H3

> <INCHI_KEY>
WKYZLOQGWIFQQP-UHFFFAOYSA-N

> <FORMULA>
C6H7NOS2

> <MOLECULAR_WEIGHT>
173.25

> <EXACT_MASS>
172.996906197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.58871236913678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(methylsulfanyl)sulfinyl]pyridine

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
1.2118844569999998

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.52662071651597

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
46.3697

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanylsulfinyl)pyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0086373 (Methyl 2-pyridinesulfinothioate)

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PDB for NP0086373 (Methyl 2-pyridinesulfinothioate)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0086373 (Methyl 2-pyridinesulfinothioate)
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SMILES for NP0086373 (Methyl 2-pyridinesulfinothioate)
CSS(=O)C1=CC=CC=N1
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INCHI for NP0086373 (Methyl 2-pyridinesulfinothioate)
InChI=1S/C6H7NOS2/c1-9-10(8)6-4-2-3-5-7-6/h2-5H,1H3
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Synonyms
ValueSource
2-[(Methylthio)sulphinyl]pyridineGenerator
Chemical FormulaC6H7NOS2
Average Mass173.2500 Da
Monoisotopic Mass172.99691 Da
IUPAC Name2-[(methylsulfanyl)sulfinyl]pyridine
Traditional Name2-(methylsulfanylsulfinyl)pyridine
CAS Registry NumberNot Available
SMILES
CSS(=O)C1=CC=CC=N1
InChI Identifier
InChI=1S/C6H7NOS2/c1-9-10(8)6-4-2-3-5-7-6/h2-5H,1H3
InChI KeyWKYZLOQGWIFQQP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium stipitatumPlant
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
    • 

  • Heteroaromatic compound
    • 

  • Thiosulfinic acid ester
    • 

  • Azacycle
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP0.4ALOGPS
logP1.21ChemAxon
logS-0.92ALOGPS
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.37 m³·mol⁻¹ChemAxon
Polarizability16.59 ųChemAxon
Number of Rings1ChemAxon
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 IDC00056605  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101466389  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References