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Showing NP-Card for (E)-1-Propene-1-sulfenic acid (NP0047294)

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Record Information
Version2.0
Created at2022-03-17 20:37:47 UTC
Updated at2022-03-17 20:37:48 UTC
NP-MRD IDNP0047294
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-1-Propene-1-sulfenic acid
Description(E)-1-Propene-1-sulfenic acid, also known as (e)-1-propene-1-sulphenate, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl) (E)-1-Propene-1-sulfenic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (E)-1-Propene-1-sulfenic acid has been detected, but not quantified in, several different foods, such as highbush blueberries, romaine lettuces, papaya, thistles, and garden tomato. This could make (e)-1-propene-1-sulfenic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047294 ((E)-1-Propene-1-sulfenic acid)


  Mrv0541 05061306032D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    0.0000   -1.4289    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for NP0047294 ((E)-1-Propene-1-sulfenic acid)

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3D SDF for NP0047294 ((E)-1-Propene-1-sulfenic acid)

  Mrv0541 05061306032D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    0.0000   -1.4289    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\SO

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+

> <INCHI_KEY>
MJPOWQTYEJVYKF-NSCUHMNNSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.271910172246926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-prop-1-ene-1-SO-thioperoxol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.1886583543333333

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.951229635885351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.257532157263748

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-prop-1-ene-1-SO-thioperoxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047294 ((E)-1-Propene-1-sulfenic acid)
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PDB for NP0047294 ((E)-1-Propene-1-sulfenic acid)
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    5                                                            
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0047294 ((E)-1-Propene-1-sulfenic acid)
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SMILES for NP0047294 ((E)-1-Propene-1-sulfenic acid)
C\C=C\SO
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INCHI for NP0047294 ((E)-1-Propene-1-sulfenic acid)
InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+
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View in JSmol
Synonyms
ValueSource
(e)-1-Propene-1-sulfenateGenerator
(e)-1-Propene-1-sulphenateGenerator
(e)-1-Propene-1-sulphenic acidGenerator
1-Propenylsulfenic acidGenerator
1-PropenylsulphenateGenerator
1-Propenylsulphenic acidGenerator
Chemical FormulaC3H6OS
Average Mass90.1440 Da
Monoisotopic Mass90.01394 Da
IUPAC Name(1E)-prop-1-ene-1-SO-thioperoxol
Traditional Name(1E)-prop-1-ene-1-SO-thioperoxol
CAS Registry NumberNot Available
SMILES
C\C=C\SO
InChI Identifier
InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+
InChI KeyMJPOWQTYEJVYKF-NSCUHMNNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfenyl compounds  
Sub ClassNot Available
Direct ParentSulfenyl compounds  
Alternative Parents
Substituents
  • Sulfenyl compound
    • 

  • So-thioperoxol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.71ALOGPS
logP1.19ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.51 m³·mol⁻¹ChemAxon
Polarizability9.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031636  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030255  
KNApSAcK IDNot Available
Chemspider ID15421666  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20371837  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available