Showing metabocard for S-Ethylacetothioate (MMDBc0033710)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 04:59:56 UTC
Update Date2025-10-07 16:08:03 UTC
Metabolite IDMMDBc0033710
Metabolite Identification
Common NameS-Ethylacetothioate
DescriptionS-Ethylacetothioate is a thioester compound belonging to the class of organosulfur chemicals. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab0271008>


  Mrv0541 02241223262D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ab0271008>

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3D SDF for #<Metabolite:0x00007f9ab0271008>

  Mrv0541 02241223262D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0033710

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC([O-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <INCHI_KEY>
DGAODIKUWGRDBO-UHFFFAOYSA-M

> <FORMULA>
C4H7OS

> <MOLECULAR_WEIGHT>
103.163

> <EXACT_MASS>
103.021760536

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.862001349995246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanethioate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.8116283819999999

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.277958041943497

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
40.6996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanethioate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f9ab0271008>
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PDB for #<Metabolite:0x00007f9ab0271008>
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  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       4.620   0.000   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f9ab0271008>
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SMILES for #<Metabolite:0x00007f9ab0271008>
CCCC([O-])=S
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INCHI for #<Metabolite:0x00007f9ab0271008>
InChI=1S/C4H8OS/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
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Synonyms
ValueSource
S-Ethylacetothioic acidGenerator
Molecular FormulaC4H7OS
Average Mass103.163
Monoisotopic Mass103.021760536
IUPAC Namebutanethioate
Traditional Namebutanethioate
CAS Registry NumberNot Available
SMILES
CCCC([O-])=S
InChI Identifier
InChI=1S/C4H8OS/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChI KeyDGAODIKUWGRDBO-UHFFFAOYSA-M