Np mrd loader

Showing NP-Card for but-3-en-1-ylsulfanylcarbonitrile (NP0240662)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 00:32:41 UTC
Updated at2022-09-07 00:32:41 UTC
NP-MRD IDNP0240662
Secondary Accession NumbersNone
Natural Product Identification
Common Namebut-3-en-1-ylsulfanylcarbonitrile
Description but-3-en-1-ylsulfanylcarbonitrile is found in Descurainia sophia. but-3-en-1-ylsulfanylcarbonitrile was first documented in 1981 (PMID: 17401984). Based on a literature review very few articles have been published on 3-butenyl thiocyanate.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)


  Mrv1652309072202322D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  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 S   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  2  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  3  0  0  0  0
M  END
Download

3D MOL for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1878    0.5817   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.2037    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.4340    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.8939    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.7178    0.7278 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -0.1034   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.3165   -1.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    1.0654   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3954   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.2870    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.8838   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0551    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -1.5475   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -1.3861    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
Download

3D SDF for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)


  Mrv1652309072202322D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  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 S   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  2  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  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0240662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2

> <INCHI_KEY>
LTYOTHHOFKKKQH-UHFFFAOYSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.18

> <EXACT_MASS>
113.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.171698819650675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(but-3-en-1-ylsulfanyl)carbonitrile

> <JCHEM_LOGP>
1.8088951686666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
33.9651

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
but-3-en-1-ylsulfanylcarbonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)

Download
PDB for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       8.621  -3.437   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.288  -1.897   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

Download
3D PDB for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)
Download
SMILES for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)
C=CCCSC#N
Download
INCHI for NP0240662 (but-3-en-1-ylsulfanylcarbonitrile)
InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2
Download
View in JSmol
Synonyms
ValueSource
3-Butenyl thiocyanic acidGenerator
Chemical FormulaC5H7NS
Average Mass113.1800 Da
Monoisotopic Mass113.02992 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C=CCCSC#N
InChI Identifier
InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2
InChI KeyLTYOTHHOFKKKQH-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
Descurainia SophiaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9403826  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11228778  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Qiao-Shu H, Yoshihira K, Natori S: Isolation of 2-hydroxy-3-butenyl thiocyanate, epigoitrin, and adenosine from 'Banlangen', Isatis indigotica root. Planta Med. 1981 Jul;42(7):308-10. doi: 10.1055/s-2007-971650. [PubMed:17401984  ] 
  2. LOTUS database [Link]