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Showing NP-Card for 1-Cyano-8-(methylthio)heptane (NP0085157)

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Record Information
Version2.0
Created at2022-04-29 05:45:44 UTC
Updated at2022-04-29 05:45:44 UTC
NP-MRD IDNP0085157
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Cyano-8-(methylthio)heptane
Description8-(Methylthio)octanenitrile, also known as 1-cyano-8-(methylthio)heptane or 8-methylsulfanyloctanenitrile, 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. 8-(Methylthio)octanenitrile is possibly neutral. Outside of the human body, 8-(Methylthio)octanenitrile has been detected, but not quantified in, green vegetables. 1-Cyano-8-(methylthio)heptane is found in Nasturtium officinale . This could make 8-(methylthio)octanenitrile a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085157 (1-Cyano-8-(methylthio)heptane)


  Mrv0541 05061310272D          

 11 10  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    5.0013   -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
    5.7158    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
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0085157 (1-Cyano-8-(methylthio)heptane)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.9937   -1.0888    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.9452    0.4513 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.7849    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    0.9477    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.4058   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    0.4716   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -0.2425    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.0823    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -0.6037   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -0.3906   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -0.2081   -0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.2686   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -2.0701   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -1.0732    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    1.3350   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.1978    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    2.0138    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    0.4029    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.6582   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.9650   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.0031   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.5247   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.3559    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.0329    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    1.0336    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -0.4537    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.6735   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -0.0042   -1.6089 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  1  0
  9 10  1  0
 10 11  3  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
M  END
Download

3D SDF for NP0085157 (1-Cyano-8-(methylthio)heptane)


  Mrv0541 05061310272D          

 11 10  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    5.0013   -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
    5.7158    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
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3

> <INCHI_KEY>
BWZCPICNIWWLFX-UHFFFAOYSA-N

> <FORMULA>
C9H17NS

> <MOLECULAR_WEIGHT>
171.303

> <EXACT_MASS>
171.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.55465033433311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(methylsulfanyl)octanenitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.959682313666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
51.863200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(methylsulfanyl)octanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085157 (1-Cyano-8-(methylthio)heptane)

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PDB for NP0085157 (1-Cyano-8-(methylthio)heptane)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.003   0.770   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8                                                            
CONECT   11    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0085157 (1-Cyano-8-(methylthio)heptane)
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SMILES for NP0085157 (1-Cyano-8-(methylthio)heptane)
CSCCCCCCCC#N
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INCHI for NP0085157 (1-Cyano-8-(methylthio)heptane)
InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
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Synonyms
ValueSource
1-Cyano-8-(methylthio)heptaneHMDB
8-(Methylthio)-octanenitrileHMDB
8-(Methylthio)octanenitrile, 9ciHMDB
8-MethylsulfanyloctanenitrileHMDB
8-(Methylsulphanyl)octanenitrileGenerator
Chemical FormulaC9H17NS
Average Mass171.3030 Da
Monoisotopic Mass171.10817 Da
IUPAC Name8-(methylsulfanyl)octanenitrile
Traditional Name8-(methylsulfanyl)octanenitrile
CAS Registry NumberNot Available
SMILES
CSCCCCCCCC#N
InChI Identifier
InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
InChI KeyBWZCPICNIWWLFX-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
Nasturtium officinalePlant
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
logP3.52ALOGPS
logP2.96ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.86 m³·mol⁻¹ChemAxon
Polarizability21.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038438  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017796  
KNApSAcK IDNot Available
Chemspider ID163344  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound187924  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available