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Showing NP-Card for 1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone (NP0302523)

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Record Information
Version2.0
Created at2022-09-10 16:10:40 UTC
Updated at2022-09-10 16:10:41 UTC
NP-MRD IDNP0302523
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone
Description1-{6-[(Methylsulfanyl)carbonyl]pyridin-2-yl}ethan-1-one belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. 1-{6-[(Methylsulfanyl)carbonyl]pyridin-2-yl}ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)


  Mrv1533004171521552D          

 13 13  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7813    2.2518   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.6739   -0.2889 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -0.0046    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -0.5649    0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.6809    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.9760    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.6251    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -1.9713    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.6761   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.0274   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    1.4188   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -0.5308   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.0848   -0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    1.3980   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    2.5331    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    3.0987   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.4784    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -3.6369    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -2.4564    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.7523   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.0617   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.4706   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  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 13  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
Download

3D SDF for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)


  Mrv1533004171521552D          

 13 13  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C1=CC=CC(=N1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2S/c1-6(11)7-4-3-5-8(10-7)9(12)13-2/h3-5H,1-2H3

> <INCHI_KEY>
QBBKPPKSBCAJHK-UHFFFAOYSA-N

> <FORMULA>
C9H9NO2S

> <MOLECULAR_WEIGHT>
195.24

> <EXACT_MASS>
195.035399708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.796376919663253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethan-1-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.64302803

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.815997836190046

> <JCHEM_PKA_STRONGEST_BASIC>
0.8885950701799786

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
51.880900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)

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PDB for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)
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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+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
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)
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SMILES for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)
CSC(=O)C1=CC=CC(=N1)C(C)=O
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INCHI for NP0302523 (1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone)
InChI=1S/C9H9NO2S/c1-6(11)7-4-3-5-8(10-7)9(12)13-2/h3-5H,1-2H3
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View in JSmol
Synonyms
ValueSource
1-{6-[(methylsulphanyl)carbonyl]pyridin-2-yl}ethan-1-oneGenerator
Chemical FormulaC9H9NO2S
Average Mass195.2400 Da
Monoisotopic Mass195.03540 Da
IUPAC Name1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethan-1-one
Traditional Name1-{6-[(methylsulfanyl)carbonyl]pyridin-2-yl}ethanone
CAS Registry NumberNot Available
SMILES
CSC(=O)C1=CC=CC(=N1)C(C)=O
InChI Identifier
InChI=1S/C9H9NO2S/c1-6(11)7-4-3-5-8(10-7)9(12)13-2/h3-5H,1-2H3
InChI KeyQBBKPPKSBCAJHK-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyridinecarboxylic acids and derivatives  
Direct ParentPyridinecarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Pyridine carboxylic acid or derivatives
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Carboxylic acid derivative
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen 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
logP1.4ALOGPS
logP1.64ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)0.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.88 m³·mol⁻¹ChemAxon
Polarizability19.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound86063623  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]