Np mrd loader

Showing NP-Card for (Z)-S-1-Propenyl methanesulfinothioate (NP0047451)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:40:26 UTC
Updated at2022-03-17 20:40:26 UTC
NP-MRD IDNP0047451
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-S-1-Propenyl methanesulfinothioate
Description(Z)-S-1-Propenyl methanesulfinothioate 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) (Z)-S-1-Propenyl methanesulfinothioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (Z)-S-1-Propenyl methanesulfinothioate has been detected, but not quantified in, a few different foods, such as garden onions, garlics, and onion-family vegetables. This could make (Z)-S-1-propenyl methanesulfinothioate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)


  Mrv0541 02241209452D          

  7  6  0  0  0  0            999 V2000
   -1.4026   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.2126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.1877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    1.0132    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
Download

3D MOL for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)

Download
3D SDF for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)

  Mrv0541 02241209452D          

  7  6  0  0  0  0            999 V2000
   -1.4026   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.2126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.1877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    1.0132    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047451

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3-

> <INCHI_KEY>
FCQZRAVPZFRUNA-ARJAWSKDSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.348075114186665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-(methanesulfinylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3072000000000004

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.686599608540178

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.093700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(methanesulfinylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)
Download
PDB for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)
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      -2.618  -1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.618  -0.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.270   0.350   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.076  -0.397   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.270   0.350   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.618  -0.397   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.270   1.891   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

Download
3D PDB for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)
Download
SMILES for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)
C\C=C/SS(C)=O
Download
INCHI for NP0047451 ((Z)-S-1-Propenyl methanesulfinothioate)
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3-
Download
View in JSmol
Synonyms
ValueSource
(Z)-S-1-Propenyl methanesulfinothioic acidGenerator
(Z)-S-1-Propenyl methanesulphinothioateGenerator
(Z)-S-1-Propenyl methanesulphinothioic acidGenerator
S-1-Propenyl methanesulfinothioateHMDB
(1Z)-1-(Methanesulphinylsulphanyl)prop-1-eneGenerator
Chemical FormulaC4H8OS2
Average Mass136.2360 Da
Monoisotopic Mass136.00166 Da
IUPAC Name(1Z)-1-(methanesulfinylsulfanyl)prop-1-ene
Traditional Name(1Z)-1-(methanesulfinylsulfanyl)prop-1-ene
CAS Registry Number119052-99-2
SMILES
C\C=C/SS(C)=O
InChI Identifier
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3-
InChI KeyFCQZRAVPZFRUNA-ARJAWSKDSA-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
logP0.74ALOGPS
logP1.31ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.09 m³·mol⁻¹ChemAxon
Polarizability13.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032747  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010711  
KNApSAcK IDNot Available
Chemspider ID10291382  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14412546  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available