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Showing NP-Card for 6-(methylsulfanyl)hexanenitrile (NP0268460)

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Record Information
Version2.0
Created at2022-09-08 13:35:02 UTC
Updated at2022-09-08 13:35:02 UTC
NP-MRD IDNP0268460
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(methylsulfanyl)hexanenitrile
Description6-(Methylsulfanyl)hexanenitrile 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-(methylsulfanyl)hexanenitrile is found in Aurinia sinuata, Brassica napus and Brassica rapa. 6-(Methylsulfanyl)hexanenitrile is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0268460 (6-(methylsulfanyl)hexanenitrile)


  Mrv1533004251502512D          

  9  8  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
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3D MOL for NP0268460 (6-(methylsulfanyl)hexanenitrile)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.1826    0.4377    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.1446    0.2491 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.2288   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.3113   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.8812   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.5908   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.0409   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.3695    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    2.4566    0.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.5908    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    1.1104   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    0.3595    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.6862   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.9834    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    0.6915    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    1.1053   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.6784    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.4323   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -1.5189   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    0.1023   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.0401   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.5789    0.9364 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
M  END
Download

3D SDF for NP0268460 (6-(methylsulfanyl)hexanenitrile)


  Mrv1533004251502512D          

  9  8  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0268460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3

> <INCHI_KEY>
ULSCBSNSXYDREI-UHFFFAOYSA-N

> <FORMULA>
C7H13NS

> <MOLECULAR_WEIGHT>
143.25

> <EXACT_MASS>
143.076870597

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.35029281556632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(methylsulfanyl)hexanenitrile

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.070544983666667

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
42.66120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)hexanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0268460 (6-(methylsulfanyl)hexanenitrile)

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PDB for NP0268460 (6-(methylsulfanyl)hexanenitrile)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.930  -4.001   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.266  -3.231   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0268460 (6-(methylsulfanyl)hexanenitrile)
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SMILES for NP0268460 (6-(methylsulfanyl)hexanenitrile)
CSCCCCCC#N
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INCHI for NP0268460 (6-(methylsulfanyl)hexanenitrile)
InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3
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Synonyms
ValueSource
6-(Methylsulphanyl)hexanenitrileGenerator
Chemical FormulaC7H13NS
Average Mass143.2500 Da
Monoisotopic Mass143.07687 Da
IUPAC Name6-(methylsulfanyl)hexanenitrile
Traditional Name6-(methylsulfanyl)hexanenitrile
CAS Registry NumberNot Available
SMILES
CSCCCCCC#N
InChI Identifier
InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3
InChI KeyULSCBSNSXYDREI-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
Aurinia sinuataLOTUS Database
Brassica napusLOTUS Database
Brassica rapaLOTUS 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
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.44ALOGPS
logP2.07ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.66 m³·mol⁻¹ChemAxon
Polarizability17.35 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]