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Showing NP-Card for 2-(methyldisulfanyl)quinoline (NP0308502)

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Record Information
Version2.0
Created at2022-09-11 02:18:40 UTC
Updated at2022-09-11 02:18:41 UTC
NP-MRD IDNP0308502
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(methyldisulfanyl)quinoline
Description2-(Methyldithio)quinoline belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 2-(methyldisulfanyl)quinoline is found in Allium stipitatum. Based on a literature review very few articles have been published on 2-(Methyldithio)quinoline.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0308502 (2-(methyldisulfanyl)quinoline)


  Mrv1652309112204182D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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   -1.6500    0.0000 S   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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
Download

3D MOL for NP0308502 (2-(methyldisulfanyl)quinoline)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.5477    0.3098    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -0.6747    1.4111 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -2.1584    0.5545 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.4600    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -2.2136   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.7284   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -0.4180   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    0.1208   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088    1.4310   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    2.2096    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.6398    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    0.3301    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.1874    0.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    0.2182   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.0784    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    1.3947    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -3.2385   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -2.3181   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.5178   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.8391   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    3.2535    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    2.2465    1.1613 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for NP0308502 (2-(methyldisulfanyl)quinoline)


  Mrv1652309112204182D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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   -1.6500    0.0000 S   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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSC1=CC=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NS2/c1-12-13-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3

> <INCHI_KEY>
BTANNIWKLGZHEH-UHFFFAOYSA-N

> <FORMULA>
C10H9NS2

> <MOLECULAR_WEIGHT>
207.31

> <EXACT_MASS>
207.017641642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77478775498466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methyldisulfanyl)quinoline

> <JCHEM_LOGP>
3.714112493333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9224501991387268

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
59.03850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(methyldisulfanyl)quinoline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0308502 (2-(methyldisulfanyl)quinoline)

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PDB for NP0308502 (2-(methyldisulfanyl)quinoline)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000  -4.620   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    4                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0308502 (2-(methyldisulfanyl)quinoline)
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SMILES for NP0308502 (2-(methyldisulfanyl)quinoline)
CSSC1=CC=C2C=CC=CC2=N1
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INCHI for NP0308502 (2-(methyldisulfanyl)quinoline)
InChI=1S/C10H9NS2/c1-12-13-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H9NS2
Average Mass207.3100 Da
Monoisotopic Mass207.01764 Da
IUPAC Name2-(methyldisulfanyl)quinoline
Traditional Name2-(methyldisulfanyl)quinoline
CAS Registry NumberNot Available
SMILES
CSSC1=CC=C2C=CC=CC2=N1
InChI Identifier
InChI=1S/C10H9NS2/c1-12-13-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3
InChI KeyBTANNIWKLGZHEH-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 quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassNot Available
Direct ParentQuinolines and derivatives  
Alternative Parents
Substituents
  • Quinoline
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Organic disulfide
    • 

  • Azacycle
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.71ChemAxon
pKa (Strongest Basic)1.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.04 m³·mol⁻¹ChemAxon
Polarizability21.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24612973  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45270487  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]