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Showing NP-Card for S-Propyl thioacetate (NP0047767)

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Record Information
Version2.0
Created at2022-03-17 20:45:37 UTC
Updated at2022-03-17 20:45:38 UTC
NP-MRD IDNP0047767
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Propyl thioacetate
DescriptionS-Propyl thioacetate, also known as fema 3385 or S-propyl ethanethioate, belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-Propyl thioacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-Propyl thioacetate is a garlic, green, and onion tasting compound. Outside of the human body, S-Propyl thioacetate has been detected, but not quantified in, garden onions. This could make S-propyl thioacetate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047767 (S-Propyl thioacetate)


  Mrv0541 05061307242D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0047767 (S-Propyl thioacetate)

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3D SDF for NP0047767 (S-Propyl thioacetate)

  Mrv0541 05061307242D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3

> <INCHI_KEY>
SBWFWBJCYMBZEY-UHFFFAOYSA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.197

> <EXACT_MASS>
118.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.256492212221637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(propylsulfanyl)ethan-1-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.4527302340000001

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.017295389306229

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.0303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(propylsulfanyl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047767 (S-Propyl thioacetate)
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PDB for NP0047767 (S-Propyl thioacetate)
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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0047767 (S-Propyl thioacetate)
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SMILES for NP0047767 (S-Propyl thioacetate)
CCCSC(C)=O
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INCHI for NP0047767 (S-Propyl thioacetate)
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
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Synonyms
ValueSource
S-Propyl thioacetic acidGenerator
Acetic acid, thio-, S-propyl esterHMDB
Ethanethioic acid, S-propyl esterHMDB
FEMA 3385HMDB
N-Propyl thio acetateHMDB
Propyl thioacetateHMDB
Propyl thiolacetateHMDB
S-N-PropylthioacetateHMDB
S-Propyl ethanethioateHMDB
1-(Propylsulphanyl)ethan-1-oneGenerator
Chemical FormulaC5H10OS
Average Mass118.1970 Da
Monoisotopic Mass118.04524 Da
IUPAC Name1-(propylsulfanyl)ethan-1-one
Traditional Name1-(propylsulfanyl)ethanone
CAS Registry Number2307-10-0
SMILES
CCCSC(C)=O
InChI Identifier
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChI KeySBWFWBJCYMBZEY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Heikki Kallio and Lea Salorinne. Comparison of Onion Varieties by Headspace Gas Chromatography-Ma...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiocarboxylic acids and derivatives  
Sub ClassThioesters  
Direct ParentThioesters  
Alternative Parents
Substituents
  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.74ALOGPS
logP1.45ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.03 m³·mol⁻¹ChemAxon
Polarizability13.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033856  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012037  
KNApSAcK IDNot Available
Chemspider ID55234  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61295  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available