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Showing NP-Card for 3-methanesulfinyl-n-methylprop-2-enimidic acid (NP0173692)

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Record Information
Version2.0
Created at2022-09-03 10:52:07 UTC
Updated at2022-09-03 10:52:07 UTC
NP-MRD IDNP0173692
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methanesulfinyl-n-methylprop-2-enimidic acid
Description3-Methanesulfinyl-N-methylprop-2-enimidic acid belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. 3-methanesulfinyl-n-methylprop-2-enimidic acid is found in Glycosmis parviflora. 3-Methanesulfinyl-N-methylprop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)


  Mrv1533004161514402D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.5423    0.5244    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.7169   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -0.3273    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -1.4392    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.2037   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -1.2082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -1.1337   -0.3448 S   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3639    0.5235   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -1.8893   -1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.3180    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -0.2688   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.4592    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.6530   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.7314   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.1658    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.6341   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.7986   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.2767    0.0125 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
  3  5  1  0
  5  6  2  0
  7  6  1  6
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)


  Mrv1533004161514402D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)C=CS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)

> <INCHI_KEY>
KDUDZRNHMJZXLL-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2S

> <MOLECULAR_WEIGHT>
147.19

> <EXACT_MASS>
147.035399708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.670683704594724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfinyl-N-methylprop-2-enamide

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.8326459469999996

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.310440318709613

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4410452674476587

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
38.46209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfinyl-N-methylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)

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PDB for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)
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SMILES for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)
CNC(=O)C=CS(C)=O
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INCHI for NP0173692 (3-methanesulfinyl-n-methylprop-2-enimidic acid)
InChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)
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View in JSmol
Synonyms
ValueSource
3-Methanesulfinyl-N-methylprop-2-enimidateGenerator
3-Methanesulphinyl-N-methylprop-2-enimidateGenerator
3-Methanesulphinyl-N-methylprop-2-enimidic acidGenerator
Chemical FormulaC5H9NO2S
Average Mass147.1900 Da
Monoisotopic Mass147.03540 Da
IUPAC Name3-methanesulfinyl-N-methylprop-2-enamide
Traditional Name3-methanesulfinyl-N-methylprop-2-enamide
CAS Registry NumberNot Available
SMILES
CNC(=O)C=CS(C)=O
InChI Identifier
InChI=1S/C5H9NO2S/c1-6-5(7)3-4-9(2)8/h3-4H,1-2H3,(H,6,7)
InChI KeyKDUDZRNHMJZXLL-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
Glycosmis parvifloraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAcrylic acids and derivatives  
Direct ParentAcrylic acids and derivatives  
Alternative Parents
Substituents
  • Acrylic acid or derivatives
    • 

  • Sulfoxide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Sulfinyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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-0.9ALOGPS
logP-1.8ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)15.31ChemAxon
pKa (Strongest Basic)-0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.46 m³·mol⁻¹ChemAxon
Polarizability14.67 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 Compound76225255  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]