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Showing NP-Card for S-Ethyl thioacetate (NP0336702)

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Record Information
Version2.0
Created at2024-09-11 07:28:54 UTC
Updated at2024-09-11 07:28:54 UTC
NP-MRD IDNP0336702
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Ethyl thioacetate
DescriptionS-Ethyl thioacetate, also known as ethyl ethanethioate or fema 3282, 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-Ethyl thioacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-Ethyl thioacetate is a coffee, fruity, and garlic tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336702 (S-Ethyl thioacetate)


  Mrv0541 05061305482D          

  6  5  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
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0336702 (S-Ethyl thioacetate)

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3D SDF for NP0336702 (S-Ethyl thioacetate)

  Mrv0541 05061305482D          

  6  5  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
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

> <INCHI_KEY>
APTGPWJUOYMUCE-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.197540292458818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.9302078389999999

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0166076650172595

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.506300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanethioic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336702 (S-Ethyl thioacetate)
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PDB for NP0336702 (S-Ethyl 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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0336702 (S-Ethyl thioacetate)
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SMILES for NP0336702 (S-Ethyl thioacetate)
CCSC(C)=O
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INCHI for NP0336702 (S-Ethyl thioacetate)
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
S-Ethyl thioacetic acidGenerator
Acetic acid, thio-, ethyl esterHMDB
Ethanethioic acid S-ethyl esterHMDB
Ethanethioic acid, ethyl esterHMDB
Ethanethioic acid, S-ethyl esterHMDB
Ethyl ethanethioateHMDB
Ethyl thioacetateHMDB
Ethyl thiolacetateHMDB
FEMA 3282HMDB
S-Ethyl ethanethioateHMDB
S-Ethyl thiolacetateHMDB
Thioacetic acid, ethyl esterHMDB
Thioethyl compoundHMDB
1-(Ethylsulphanyl)ethan-1-oneGenerator
Chemical FormulaC4H8OS
Average Mass104.1710 Da
Monoisotopic Mass104.02959 Da
IUPAC Name1-(ethylsulfanyl)ethan-1-one
Traditional Nameethanethioic acid, ethyl ester
CAS Registry NumberNot Available
SMILES
CCSC(C)=O
InChI Identifier
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
InChI KeyAPTGPWJUOYMUCE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP1.14ALOGPS
logP0.93ChemAxon
logS-0.85ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.51 m³·mol⁻¹ChemAxon
Polarizability11.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031190  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003210  
KNApSAcK IDNot Available
Chemspider ID55117  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61171  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available