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Showing NP-Card for 2-[(2s)-thiiran-2-yl]acetonitrile (NP0309850)

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Record Information
Version2.0
Created at2022-09-11 04:43:34 UTC
Updated at2022-09-11 04:43:34 UTC
NP-MRD IDNP0309850
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(2s)-thiiran-2-yl]acetonitrile
Description2-[(2S)-thiiran-2-yl]acetonitrile belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group. 2-[(2s)-thiiran-2-yl]acetonitrile is found in Brassica juncea and Brassica oleracea. Based on a literature review very few articles have been published on 2-[(2S)-thiiran-2-yl]acetonitrile.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)


  Mrv1652309112206432D          

  6  6  0  0  1  0            999 V2000
   -1.1908    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)

     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3993    1.3611   -0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    0.4379   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -0.7329   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.3525    0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2924    0.6914   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.9894   -0.2903 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.5254    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -1.1523   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -0.2912    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    1.1194   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    1.4338    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  0
M  END
Download

3D SDF for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)


  Mrv1652309112206432D          

  6  6  0  0  1  0            999 V2000
   -1.1908    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N#CC[C@H]1CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m0/s1

> <INCHI_KEY>
BKIZJNMVTRYGSW-BYPYZUCNSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.15

> <EXACT_MASS>
99.014270339

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.058128787146437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-thiiran-2-yl]acetonitrile

> <JCHEM_LOGP>
0.33957145666666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
26.7348

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-thiiran-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)

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PDB for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)
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  N   UNK     0      -2.223   4.739   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.325   0.325   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    6                                                       
CONECT    6    5    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)
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SMILES for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)
N#CC[C@H]1CS1
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INCHI for NP0309850 (2-[(2s)-thiiran-2-yl]acetonitrile)
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H5NS
Average Mass99.1500 Da
Monoisotopic Mass99.01427 Da
IUPAC Name2-[(2S)-thiiran-2-yl]acetonitrile
Traditional Name2-[(2S)-thiiran-2-yl]acetonitrile
CAS Registry NumberNot Available
SMILES
N#CC[C@H]1CS1
InChI Identifier
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m0/s1
InChI KeyBKIZJNMVTRYGSW-BYPYZUCNSA-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 junceaLOTUS Database
Brassica oleraceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiiranes  
Sub ClassEpithionitriles  
Direct ParentEpithionitriles  
Alternative Parents
Substituents
  • Epithionitrile
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.73 m³·mol⁻¹ChemAxon
Polarizability10.06 ųChemAxon
Number of Rings1ChemAxon
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 Compound162870482  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]