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Showing NP-Card for Thiiraneacetonitrile (NP0049179)

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Record Information
Version2.0
Created at2022-03-17 21:08:21 UTC
Updated at2022-03-17 21:08:22 UTC
NP-MRD IDNP0049179
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiiraneacetonitrile
DescriptionThiiraneacetonitrile, also known as (cyanomethyl)thiirane, 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. Thiiraneacetonitrile is possibly neutral. Outside of the human body, Thiiraneacetonitrile has been detected, but not quantified in, brassicas and cauliflowers. Thiiraneacetonitrile is found in Arabidopsis thaliana, Brassica juncea, Brassica oleracea and Brassica campestris . This could make thiiraneacetonitrile a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049179 (Thiiraneacetonitrile)


  Mrv0541 05061310332D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   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
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.5388    0.0000 N   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
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0049179 (Thiiraneacetonitrile)

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3D SDF for NP0049179 (Thiiraneacetonitrile)

  Mrv0541 05061310332D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   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
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.5388    0.0000 N   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
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N#CCC1CS1

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

> <INCHI_KEY>
BKIZJNMVTRYGSW-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.062012904010778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.33957145666666666

> <ALOGPS_LOGS>
-0.94

> <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

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049179 (Thiiraneacetonitrile)
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PDB for NP0049179 (Thiiraneacetonitrile)
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       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   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  N   UNK     0      -2.223   4.739   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0      -0.325   0.325   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0049179 (Thiiraneacetonitrile)
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SMILES for NP0049179 (Thiiraneacetonitrile)
N#CCC1CS1
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INCHI for NP0049179 (Thiiraneacetonitrile)
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
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View in JSmol
Synonyms
ValueSource
(+-)-ThIIraneacetonitrileHMDB
(Cyanomethyl)thiiraneHMDB
1-Cyano-2,3-epithiopropaneHMDB
3,4-EpithiobutanenitrileHMDB
Thiiraneacetonitrile, 9ciHMDB
3,4-Epithiobutanenitrile, (+-)-isomerMeSH
3,4-Epithiobutanenitrile, (35S(+-))-isomerMeSH
Chemical FormulaC4H5NS
Average Mass99.1540 Da
Monoisotopic Mass99.01427 Da
IUPAC Name2-(thiiran-2-yl)acetonitrile
Traditional Name2-(thiiran-2-yl)acetonitrile
CAS Registry Number58130-93-1
SMILES
N#CCC1CS1
InChI Identifier
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
InChI KeyBKIZJNMVTRYGSW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaPlant
Brassica junceaLOTUS Database
Brassica oleraceaLOTUS Database
Brassica oleracea var. botrytisFooDB
Brassica rapa subsp. oleiferaPlant
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
logP0.7ALOGPS
logP0.34ChemAxon
logS-0.94ALOGPS
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 IDHMDB0038624  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018018  
KNApSAcK IDNot Available
Chemspider ID131180  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound148821  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available