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Showing NP-Card for n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid (NP0329035)

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Record Information
Version2.0
Created at2022-09-12 13:01:52 UTC
Updated at2022-09-12 13:01:52 UTC
NP-MRD IDNP0329035
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid
DescriptionN-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid is found in Clinacanthus nutans. N-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)


  Mrv1533004201501222D          

 10  9  0  0  0  0            999 V2000
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.4122   -0.3722    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.7071    0.3918 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.1708   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.0535    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.4746    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    1.5742    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.2117   -0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.3541   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.5075    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.7818    0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.3766    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -0.4433   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    0.5872    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.8281   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.5172    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.1162   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.2548   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    1.3770   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.1568    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956    0.8373    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -1.2372    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)


  Mrv1533004201501222D          

 10  9  0  0  0  0            999 V2000
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC=CC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)

> <INCHI_KEY>
NBRCIHAGNJRRRI-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.22

> <EXACT_MASS>
161.051049772

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.976884277625018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enamide

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.5070151383333328

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.257914554580314

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.346061753944568

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4838864391435379

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
43.151700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)

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PDB for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.025   1.334   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)
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SMILES for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)
CSC=CC(=O)NCCO
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INCHI for NP0329035 (n-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidic acid)
InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)
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View in JSmol
Synonyms
ValueSource
N-(2-Hydroxyethyl)-3-(methylsulfanyl)prop-2-enimidateGenerator
N-(2-Hydroxyethyl)-3-(methylsulphanyl)prop-2-enimidateGenerator
N-(2-Hydroxyethyl)-3-(methylsulphanyl)prop-2-enimidic acidGenerator
Chemical FormulaC6H11NO2S
Average Mass161.2200 Da
Monoisotopic Mass161.05105 Da
IUPAC NameN-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enamide
Traditional NameN-(2-hydroxyethyl)-3-(methylsulfanyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
CSC=CC(=O)NCCO
InChI Identifier
InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)
InChI KeyNBRCIHAGNJRRRI-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
Clinacanthus nutansLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassThioenol ethers  
Direct ParentThioenol ethers  
Alternative Parents
Substituents
  • Thioenolether
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfenyl compound
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Alkanolamine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
logP-0.33ALOGPS
logP-0.51ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.35ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.15 m³·mol⁻¹ChemAxon
Polarizability16.98 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130463  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]