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Showing NP-Card for 2-(prop-2-en-1-yldisulfanyl)ethanimidic acid (NP0219315)

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Record Information
Version2.0
Created at2022-09-05 20:15:51 UTC
Updated at2022-09-05 20:15:51 UTC
NP-MRD IDNP0219315
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(prop-2-en-1-yldisulfanyl)ethanimidic acid
Description2-(Prop-2-en-1-yldisulfanyl)ethanimidic acid belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. 2-(prop-2-en-1-yldisulfanyl)ethanimidic acid is found in Allium sativum. Based on a literature review very few articles have been published on 2-(prop-2-en-1-yldisulfanyl)ethanimidic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)


  Mrv1652309052222152D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   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    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)

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3D SDF for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)

  Mrv1652309052222152D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   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    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)CSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NOS2/c1-2-3-8-9-4-5(6)7/h2H,1,3-4H2,(H2,6,7)

> <INCHI_KEY>
VLNBEAZKLKJCIY-UHFFFAOYSA-N

> <FORMULA>
C5H9NOS2

> <MOLECULAR_WEIGHT>
163.25

> <EXACT_MASS>
163.012556262

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.7049084929964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-2-en-1-yldisulfanyl)ethanimidic acid

> <JCHEM_LOGP>
-1.1760710181959684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4075307389454998

> <JCHEM_PKA_STRONGEST_BASIC>
13.037295321125134

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
55.042100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-2-en-1-yldisulfanyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)
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PDB for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       9.955   1.127   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                                                       
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 NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)
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SMILES for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)
OC(=N)CSSCC=C
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INCHI for NP0219315 (2-(prop-2-en-1-yldisulfanyl)ethanimidic acid)
InChI=1S/C5H9NOS2/c1-2-3-8-9-4-5(6)7/h2H,1,3-4H2,(H2,6,7)
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Synonyms
ValueSource
2-(Prop-2-en-1-yldisulfanyl)ethanimidateGenerator
2-(Prop-2-en-1-yldisulphanyl)ethanimidateGenerator
2-(Prop-2-en-1-yldisulphanyl)ethanimidic acidGenerator
Chemical FormulaC5H9NOS2
Average Mass163.2500 Da
Monoisotopic Mass163.01256 Da
IUPAC Name2-(prop-2-en-1-yldisulfanyl)ethanimidic acid
Traditional Name2-(prop-2-en-1-yldisulfanyl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)CSSCC=C
InChI Identifier
InChI=1S/C5H9NOS2/c1-2-3-8-9-4-5(6)7/h2H,1,3-4H2,(H2,6,7)
InChI KeyVLNBEAZKLKJCIY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentPrimary carboxylic acid amides  
Alternative Parents
Substituents
  • Allyl sulfur compound
    • 

  • Dialkyldisulfide
    • 

  • Primary carboxylic acid amide
    • 

  • Organic disulfide
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.2ChemAxon
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)13.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.04 m³·mol⁻¹ChemAxon
Polarizability16.7 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 ID58838025  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25201750  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]