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Showing NP-Card for 6-(methylsulfanyl)hexanenitrile oxide (NP0307213)

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Record Information
Version2.0
Created at2022-09-11 00:11:21 UTC
Updated at2022-09-11 00:11:21 UTC
NP-MRD IDNP0307213
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(methylsulfanyl)hexanenitrile oxide
Description6-(Methylthio)hexanonitrile oxide belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 6-(Methylthio)hexanonitrile oxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 6-(methylsulfanyl)hexanenitrile oxide is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 6-(methylthio)hexanonitrile oxide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)


  Mrv1652309112202112D          

 10  9  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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 C   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
    6.7618    2.2539    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  5  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
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3D MOL for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.4636    1.3694   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.0618    0.8133 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.6494    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.6041    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -1.4521    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.1526   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.0532   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.2698   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    2.3220   -1.1878 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3315    3.5150   -1.6997 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7460    1.8905   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.4872   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    2.1408   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.9916    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -0.6915    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -2.6346    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -1.6254   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -2.3327   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.5904    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    0.6456    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.1200   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.2302    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.8141   -0.8951 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  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
M  CHG  2   9   1  10  -1
M  END
Download

3D SDF for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)


  Mrv1652309112202112D          

 10  9  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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 C   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
    6.7618    2.2539    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  5  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
NP0307213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCC#[N+][O-]

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3

> <INCHI_KEY>
XSPNTRJDTKNMDO-UHFFFAOYSA-N

> <FORMULA>
C7H13NOS

> <MOLECULAR_WEIGHT>
159.25

> <EXACT_MASS>
159.071785217

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.427323104633277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(methylsulfanyl)hexanenitrile oxide

> <JCHEM_LOGP>
0.39814316979072123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4807419650971543

> <JCHEM_PKA_STRONGEST_BASIC>
-8.27472346446628

> <JCHEM_POLAR_SURFACE_AREA>
27.419999999999998

> <JCHEM_REFRACTIVITY>
44.10410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)hexanenitrile oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)

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PDB for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)
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       1.953   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  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.622   4.207   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)
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SMILES for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)
CSCCCCCC#[N+][O-]
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INCHI for NP0307213 (6-(methylsulfanyl)hexanenitrile oxide)
InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3
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View in JSmol
Synonyms
ValueSource
6-(Methylsulfanyl)hexanonitrile oxideChEBI
6-(Methylthio)hexanenitrile oxideChEBI
6-(Methylsulphanyl)hexanonitrile oxideGenerator
Chemical FormulaC7H13NOS
Average Mass159.2500 Da
Monoisotopic Mass159.07179 Da
IUPAC Name6-(methylsulfanyl)hexanenitrile oxide
Traditional Name6-(methylsulfanyl)hexanenitrile oxide
CAS Registry NumberNot Available
SMILES
CSCCCCCC#[N+][O-]
InChI Identifier
InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3
InChI KeyXSPNTRJDTKNMDO-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
Arabidopsis thalianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassOrganic cyanides  
Direct ParentNitriles  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Carbonitrile
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.4ChemAxon
pKa (Strongest Acidic)2.48ChemAxon
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.1 m³·mol⁻¹ChemAxon
Polarizability18.43 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 ID24785403  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46173282  
PDB IDNot Available
ChEBI ID136942  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]