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Showing metabocard for S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate (HMDB0037764)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:01:23 UTC
Update Date2022-03-07 02:55:30 UTC
HMDB IDHMDB0037764
Secondary Accession Numbers
  • HMDB37764
Metabolite Identification
Common NameS-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
DescriptionS-[1-[2-(Acetyloxy)ethyl]butyl] 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-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is a sweet, buchu, and catty tasting compound. S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate has been detected, but not quantified in, fruits. This could make S-[1-[2-(acetyloxy)ethyl]butyl] ethanethioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate.
Structure
Data?1563863085
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)


  Mrv0541 05061310002D          

 14 13  0  0  0  0            999 V2000
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)

HMDB0037764
     RDKit          3D
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.8243   -1.9178    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -1.0341   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1433    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.2323   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -0.3621   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.5151   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.3833   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.8115   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -0.8752   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.8750   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.4625   -0.6784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.2824    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    3.6949    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.7169    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -2.2392    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -1.3520    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -2.8616   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.0422   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -1.3141   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.0016    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.2048   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -0.6098   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.4171   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.1801    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    1.5662   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.2148   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.6848    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -1.1349   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.1053    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    3.8760    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    4.0025    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    4.3893    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

3D SDF for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)


  Mrv0541 05061310002D          

 14 13  0  0  0  0            999 V2000
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037764

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCOC(C)=O)SC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3

> <INCHI_KEY>
GSJSVAFGVJLTNQ-UHFFFAOYSA-N

> <FORMULA>
C10H18O3S

> <MOLECULAR_WEIGHT>
218.313

> <EXACT_MASS>
218.097665132

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.94615701171415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetylsulfanyl)hexyl acetate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.6642711420000007

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.983088019843132

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
57.659900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetylsulfanyl)hexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)

HMDB0037764
     RDKit          3D
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.8243   -1.9178    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -1.0341   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1433    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.2323   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -0.3621   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.5151   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.3833   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.8115   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -0.8752   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.8750   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.4625   -0.6784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.2824    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    3.6949    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.7169    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -2.2392    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -1.3520    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -2.8616   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.0422   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -1.3141   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.0016    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.2048   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -0.6098   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.4171   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.1801    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    1.5662   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.2148   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.6848    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -1.1349   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.1053    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    3.8760    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    4.0025    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    4.3893    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)

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       9.240 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.310  -6.668   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       6.930  -6.668   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   13                                                       
CONECT    8    2   11   13                                                  
CONECT    9    3   12   14                                                  
CONECT   10    5    6   14                                                  
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    7    8                                                       
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)

COMPND    HMDB0037764
HETATM    1  C1  UNL     1      -3.824  -1.918   0.521  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.923  -1.034  -0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.464  -1.143   0.168  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.614  -0.232  -0.672  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.836  -0.362  -0.205  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.746   0.515  -0.995  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.058   0.383  -0.540  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.713  -0.812  -0.599  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.125  -0.875  -0.086  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.248  -1.875  -1.045  1.00  0.00           O  
HETATM   11  S1  UNL     1      -1.173   1.463  -0.678  1.00  0.00           S  
HETATM   12  C9  UNL     1      -1.041   2.282   0.868  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.471   3.695   0.977  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.609   1.717   1.842  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.348  -2.239   1.473  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.727  -1.352   0.798  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.054  -2.862  -0.025  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.191   0.042  -0.206  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.932  -1.314  -1.355  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.341  -1.002   1.252  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.183  -2.205  -0.044  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.631  -0.610  -1.716  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.106  -1.417  -0.397  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.890  -0.180   0.875  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.406   1.566  -0.882  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.749   0.215  -2.085  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.178  -1.685   0.646  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.771  -1.135  -0.946  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.457   0.105   0.312  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.468   3.876   0.512  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.551   4.003   2.024  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.741   4.389   0.484  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   11   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   27   28   29
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   30   31   32
END
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SMILES for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)

CCCC(CCOC(C)=O)SC(C)=O
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INCHI for HMDB0037764 (S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate)

InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioic acidGenerator
3-Acetylmercaptohexyl acetateHMDB
FEMA 3816HMDB
3-(Acetylsulfanyl)hexyl acetic acidGenerator
3-(Acetylsulphanyl)hexyl acetateGenerator
3-(Acetylsulphanyl)hexyl acetic acidGenerator
3-Acetylmercaptohexyl acetic acidGenerator
Chemical FormulaC10H18O3S
Average Molecular Weight218.313
Monoisotopic Molecular Weight218.097665132
IUPAC Name3-(acetylsulfanyl)hexyl acetate
Traditional Name3-(acetylsulfanyl)hexyl acetate
CAS Registry Number136954-25-1
SMILES
CCCC(CCOC(C)=O)SC(C)=O
InChI Identifier
InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3
InChI KeyGSJSVAFGVJLTNQ-UHFFFAOYSA-N
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
  • Carboxylic acid ester
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • 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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility516.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.621 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP2.69ALOGPS
logP1.66ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.66 m³·mol⁻¹ChemAxon
Polarizability23.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.69831661259
DarkChem[M-H]-148.16431661259
DeepCCS[M+H]+155.20630932474
DeepCCS[M-H]-151.20230932474
DeepCCS[M-2H]-188.81630932474
DeepCCS[M+Na]+164.44230932474
AllCCS[M+H]+151.532859911
AllCCS[M+H-H2O]+148.032859911
AllCCS[M+NH4]+154.632859911
AllCCS[M+Na]+155.632859911
AllCCS[M-H]-152.432859911
AllCCS[M+Na-2H]-153.932859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioateCCCC(CCOC(C)=O)SC(C)=O2216.7Standard polar33892256
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioateCCCC(CCOC(C)=O)SC(C)=O1498.4Standard non polar33892256
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioateCCCC(CCOC(C)=O)SC(C)=O1507.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-70cab67e5a2b50a20ddd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 10V, Positive-QTOFsplash10-00or-1930000000-e94724cfb9cc5b5287022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 20V, Positive-QTOFsplash10-0ap3-9710000000-5d2d1206bbf84a6de3bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 40V, Positive-QTOFsplash10-014u-9800000000-ff3d7509e07860a42a5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 10V, Negative-QTOFsplash10-004i-3930000000-697052efaad11ab35de22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 20V, Negative-QTOFsplash10-0a6r-9610000000-05837aed53e18d0e2c452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 40V, Negative-QTOFsplash10-0a4l-9100000000-ed5fe6da39ae2f5f26a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 10V, Positive-QTOFsplash10-014i-3390000000-a383994cdb7f8c909d802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 20V, Positive-QTOFsplash10-001i-9400000000-16ad24a400e8338121422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 40V, Positive-QTOFsplash10-052f-9100000000-86e4cb51ecc61a7f55002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 10V, Negative-QTOFsplash10-00xr-9440000000-e231b2dae164f83cfd142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 20V, Negative-QTOFsplash10-0zmi-9500000000-115d527e9d835e2f2e2a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 40V, Negative-QTOFsplash10-05fr-9000000000-353838768371ae7c0ad62021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016905
KNApSAcK IDC00053951
Chemspider ID2015739
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2733977
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1545851
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .