Np mrd loader

Showing NP-Card for S-Propyl 2-propene-1-sulfinothioate (NP0049535)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-03-17 21:14:03 UTC
Updated at2022-03-17 21:14:03 UTC
NP-MRD IDNP0049535
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Propyl 2-propene-1-sulfinothioate
DescriptionS-Propyl 2-propene-1-sulfinothioate 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). S-Propyl 2-propene-1-sulfinothioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, S-Propyl 2-propene-1-sulfinothioate has been detected, but not quantified in, garlics and onion-family vegetables. This could make S-propyl 2-propene-1-sulfinothioate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)


  Mrv0541 05061311322D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)

Download
3D SDF for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)

  Mrv0541 05061311322D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3

> <INCHI_KEY>
WIZBTKYLPUKXNY-UHFFFAOYSA-N

> <FORMULA>
C6H12OS2

> <MOLECULAR_WEIGHT>
164.289

> <EXACT_MASS>
164.032956386

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.79053617129364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(prop-2-ene-1-sulfinyl)sulfanyl]propane

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
2.0919

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.672258992465623

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.042500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(prop-2-ene-1-sulfinyl)sulfanyl]propane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)
Download
PDB for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    9                                                            
CONECT    8    5    9                                                       
CONECT    9    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)
Download
SMILES for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)
CCCSS(=O)CC=C
Download
INCHI for NP0049535 (S-Propyl 2-propene-1-sulfinothioate)
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3
Download
View in JSmol
Synonyms
ValueSource
S-Propyl 2-propene-1-sulfinothioic acidGenerator
S-Propyl 2-propene-1-sulphinothioateGenerator
S-Propyl 2-propene-1-sulphinothioic acidGenerator
1-[(Prop-2-ene-1-sulphinyl)sulphanyl]propaneGenerator
Chemical FormulaC6H12OS2
Average Mass164.2890 Da
Monoisotopic Mass164.03296 Da
IUPAC Name1-[(prop-2-ene-1-sulfinyl)sulfanyl]propane
Traditional Name1-[(prop-2-ene-1-sulfinyl)sulfanyl]propane
CAS Registry Number136516-43-3
SMILES
CCCSS(=O)CC=C
InChI Identifier
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3
InChI KeyWIZBTKYLPUKXNY-UHFFFAOYSA-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
    • 

  • Allyl sulfur compound
    • 

  • 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
logP1.38ALOGPS
logP2.09ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability17.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039965  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019628  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58219334  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available