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Showing NP-Card for S-Propyl 1-propenesulfinothioate (NP0047453)

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Record Information
Version2.0
Created at2022-03-17 20:40:28 UTC
Updated at2022-03-17 20:40:28 UTC
NP-MRD IDNP0047453
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Propyl 1-propenesulfinothioate
DescriptionR-Propyl 1-propenesulfinothioate belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). R-Propyl 1-propenesulfinothioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, R-Propyl 1-propenesulfinothioate has been detected, but not quantified in, onion-family vegetables. This could make R-propyl 1-propenesulfinothioate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047453 (S-Propyl 1-propenesulfinothioate)


  Mrv0541 02241208222D          

  9  8  0  0  0  0            999 V2000
   -1.7731   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0047453 (S-Propyl 1-propenesulfinothioate)

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3D SDF for NP0047453 (S-Propyl 1-propenesulfinothioate)

  Mrv0541 02241208222D          

  9  8  0  0  0  0            999 V2000
   -1.7731   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSS(=O)\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4-

> <INCHI_KEY>
PQPRIQKDDOEUMO-XQRVVYSFSA-N

> <FORMULA>
C6H12OS2

> <MOLECULAR_WEIGHT>
164.289

> <EXACT_MASS>
164.032956386

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37753932918365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.4375000000000004

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.565909971150538

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.172900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047453 (S-Propyl 1-propenesulfinothioate)
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PDB for NP0047453 (S-Propyl 1-propenesulfinothioate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.310  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.310  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924   0.384   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.692  -0.384   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.692   0.384   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.078  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.310   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.310   1.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.730  -1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0047453 (S-Propyl 1-propenesulfinothioate)
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SMILES for NP0047453 (S-Propyl 1-propenesulfinothioate)
CCCSS(=O)\C=C/C
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INCHI for NP0047453 (S-Propyl 1-propenesulfinothioate)
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4-
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Synonyms
ValueSource
R-Propyl 1-propenesulfinothioic acidGenerator
R-Propyl 1-propenesulphinothioateGenerator
R-Propyl 1-propenesulphinothioic acidGenerator
S-Propyl 1-propenesulfinothioateHMDB
1-{[(1Z)-prop-1-ene-1-sulphinyl]sulphanyl}propaneGenerator
S-Propyl 1-propenesulfinothioic acidGenerator
S-Propyl 1-propenesulphinothioateGenerator
S-Propyl 1-propenesulphinothioic acidGenerator
Chemical FormulaC6H12OS2
Average Mass164.2890 Da
Monoisotopic Mass164.03296 Da
IUPAC Name1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane
Traditional Name1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane
CAS Registry Number143063-27-8
SMILES
CCCSS(=O)\C=C/C
InChI Identifier
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4-
InChI KeyPQPRIQKDDOEUMO-XQRVVYSFSA-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 thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiosulfinic acid esters  
Sub ClassNot Available
Direct ParentThiosulfinic acid esters  
Alternative Parents
Substituents
  • Thiosulfinic acid ester
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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
logP1.75ALOGPS
logP2.44ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability17.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032749  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010713  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751295  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available