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Showing NP-Card for 5-methanesulfinylpentanenitrile (NP0162484)

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Record Information
Version2.0
Created at2022-09-02 20:53:17 UTC
Updated at2022-09-02 20:53:17 UTC
NP-MRD IDNP0162484
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-methanesulfinylpentanenitrile
DescriptionSulforaphane nitrile belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 5-methanesulfinylpentanenitrile is found in Brassica oleracea. 5-methanesulfinylpentanenitrile was first documented in 2021 (PMID: 34863498). Based on a literature review a small amount of articles have been published on Sulforaphane nitrile (PMID: 33892355) (PMID: 33601652).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0162484 (5-methanesulfinylpentanenitrile)


  Mrv1652309022222532D          

  9  8  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  3  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  5  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   -1.0164    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
  2  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  CHG  2   2   1   3  -1
M  END
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3D MOL for NP0162484 (5-methanesulfinylpentanenitrile)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.5090    0.3077   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    0.5724    0.4732 S   0  0  0  0  0  3  0  0  0  0  0  0
    1.7103    2.0728    1.0457 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9943   -0.7003    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.1004    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.1507    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.1240   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    1.0649   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.0239   -0.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.6957   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.0705   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    0.4984   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.3378    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -1.6016    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.9244    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -1.3682   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.9155   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    0.5813    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.4449   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9607   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  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
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for NP0162484 (5-methanesulfinylpentanenitrile)


  Mrv1652309022222532D          

  9  8  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  3  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  5  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   -1.0164    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
  2  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  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0162484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S+]([O-])CCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3

> <INCHI_KEY>
FGYQUFZANKOISC-UHFFFAOYSA-N

> <FORMULA>
C6H11NOS

> <MOLECULAR_WEIGHT>
145.22

> <EXACT_MASS>
145.056135152

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.776581274089136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methanesulfinylpentanenitrile

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-0.7495016483333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.008617110909302

> <JCHEM_POLAR_SURFACE_AREA>
40.86

> <JCHEM_REFRACTIVITY>
39.816900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methanesulfinylpentanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0162484 (5-methanesulfinylpentanenitrile)

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PDB for NP0162484 (5-methanesulfinylpentanenitrile)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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+1
HETATM    3  O   UNK     0       3.286  -4.977   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.288  -1.897   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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 NP0162484 (5-methanesulfinylpentanenitrile)
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SMILES for NP0162484 (5-methanesulfinylpentanenitrile)
C[S+]([O-])CCCCC#N
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INCHI for NP0162484 (5-methanesulfinylpentanenitrile)
InChI=1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3
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Synonyms
ValueSource
Sulphoraphane nitrileGenerator
Chemical FormulaC6H11NOS
Average Mass145.2200 Da
Monoisotopic Mass145.05614 Da
IUPAC Name5-methanesulfinylpentanenitrile
Traditional Name5-methanesulfinylpentanenitrile
CAS Registry NumberNot Available
SMILES
C[S+]([O-])CCCCC#N
InChI Identifier
InChI=1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3
InChI KeyFGYQUFZANKOISC-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
Brassica oleraceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Sulfinyl compound
    • 

  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP1.14ALOGPS
logP-0.75ChemAxon
logS-0.92ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.82 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID473341  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound543743  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li C, Song S, He Y, Zhang X, Liu H: CaCl(2)-HCl electrolyzed water affects glucosinolate metabolism and improves the quality of broccoli sprouts. Food Res Int. 2021 Dec;150(Pt B):110807. doi: 10.1016/j.foodres.2021.110807. Epub  2021 Nov 8. [PubMed:34863498  ] 
  2. Xu X, Bi S, Lao F, Chen F, Liao X, Wu J: Induced changes in bioactive compounds of broccoli juices after fermented by animal- and plant-derived Pediococcus pentosaceus. Food Chem. 2021 Apr 20;357:129767. doi: 10.1016/j.foodchem.2021.129767. [PubMed:33892355  ] 
  3. Yuanfeng W, Chengzhi L, Ligen Z, Juan S, Xinjie S, Yao Z, Jianwei M: Approaches for enhancing the stability and formation of sulforaphane. Food Chem. 2021 May 30;345:128771. doi: 10.1016/j.foodchem.2020.128771. Epub 2020  Dec 3. [PubMed:33601652  ] 
  4. LOTUS database [Link]