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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:36:02 UTC

Update Date

2022-03-07 02:56:27 UTC

HMDB ID

HMDB0040055

Secondary Accession Numbers

HMDB40055

Metabolite Identification

Common Name

Ethyl 3-[(2-furanylmethyl)thio]propanoate

Description

Ethyl 3-[(2-furanylmethyl)thio]propanoate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Ethyl 3-[(2-furanylmethyl)thio]propanoate is an animal, coffee, and garlic tasting compound. Based on a literature review very few articles have been published on Ethyl 3-[(2-furanylmethyl)thio]propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040055
     RDKit          3D
Ethyl 3-[(2-furanylmethyl)thio]propanoate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.9524    0.5559   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.3518   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.5023   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.0085    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.2868    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -0.8921   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.2867   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.5412   -1.3131 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.6252    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.4215    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512   -0.3160    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    0.9241    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.5461    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.7006    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    0.7679   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.8590    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.5291   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    2.2687   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.5550   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.8355   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.1276    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.5869   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.0955   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.7751    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.5710    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.1075   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    1.3556    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.5415    1.6250 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END


  Mrv0541 05061311362D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040055

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3

> <INCHI_KEY>
ZKCVVCLCYIXCOD-UHFFFAOYSA-N

> <FORMULA>
C10H14O3S

> <MOLECULAR_WEIGHT>
214.281

> <EXACT_MASS>
214.066365004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34773748364508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.862533929666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2898999386274403

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
56.4493

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040055
     RDKit          3D
Ethyl 3-[(2-furanylmethyl)thio]propanoate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.9524    0.5559   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.3518   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.5023   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.0085    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.2868    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -0.8921   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.2867   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.5412   -1.3131 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.6252    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.4215    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512   -0.3160    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    0.9241    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.5461    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.7006    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    0.7679   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.8590    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.5291   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    2.2687   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.5550   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.8355   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.1276    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.5869   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.0955   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.7751    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.5710    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.1075   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    1.3556    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.5415    1.6250 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

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       9.506   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.174   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.175   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.507   6.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.173   4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.337   2.469   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      17.508   4.001   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    7   10                                                       
CONECT    6    3   13                                                       
CONECT    7    5   14                                                       
CONECT    8    9   14                                                       
CONECT    9    4    8   13                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10                                                       
CONECT   13    6    9                                                       
CONECT   14    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0040055
HETATM    1  C1  UNL     1      -4.952   0.556  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.927   1.352  -0.830  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.786   0.502  -1.064  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.056   0.008   0.020  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.363   0.287   1.172  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.873  -0.892  -0.221  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.145  -0.287  -1.153  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.481  -1.541  -1.313  1.00  0.00           S  
HETATM    9  C6  UNL     1       2.289  -1.625   0.317  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.083  -0.422   0.599  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.451  -0.316   0.294  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.919   0.924   0.669  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.768   1.546   1.212  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.764   0.701   1.128  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.974   0.768  -0.313  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.854   0.859   1.077  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.703  -0.529  -0.096  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.673   2.269  -0.287  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.376   1.555  -1.824  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.233  -1.836  -0.716  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.410  -1.128   0.756  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.587   0.587  -0.658  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.297  -0.096  -2.152  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.464  -1.775   1.055  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.870  -2.571   0.293  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.041  -1.108  -0.169  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.903   1.356   0.586  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.712   2.542   1.625  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   11   14
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
END

HMDB0040055
     RDKit          3D
Ethyl 3-[(2-furanylmethyl)thio]propanoate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.9524    0.5559   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.3518   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.5023   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.0085    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.2868    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -0.8921   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.2867   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.5412   -1.3131 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.6252    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.4215    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512   -0.3160    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    0.9241    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.5461    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.7006    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    0.7679   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.8590    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.5291   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    2.2687   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.5550   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.8355   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.1276    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.5869   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.0955   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.7751    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.5710    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.1075   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    1.3556    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.5415    1.6250 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-[(2-furanylmethyl)thio]propanoic acid	Generator
Ethyl 3-((2-furanylmethyl)thio)propanoate	HMDB
Ethyl 3-(furfurylthio)propionate	HMDB
Ethyl beta-furfuryl-alpha-thiopropionate	HMDB
FEMA 3674	HMDB
Propanoic acid, 3-((2-furanylmethyl)thio)-, ethyl ester	HMDB
Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester	HMDB
Ethyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoic acid	Generator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoate	Generator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₁₀H₁₄O₃S

Average Molecular Weight

214.281

Monoisotopic Molecular Weight

214.066365004

IUPAC Name

ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

Traditional Name

ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

CAS Registry Number

94278-27-0

SMILES

CCOC(=O)CCSCC1=CC=CO1

InChI Identifier

InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3

InChI Key

ZKCVVCLCYIXCOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Furan
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0040055)
Cytoplasm (HMDB: HMDB0040055)

Source

Exogenous

Exogenous (HMDB: HMDB0040055)

Food

Food (HMDB: HMDB0040055)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040055)

Biological role

Nutrient (HMDB: HMDB0040055)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	120.00 °C. @ 0.50 mm Hg	The Good Scents Company Information System
Water Solubility	260.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.503 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.4	ALOGPS
logP	1.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.45 m³·mol⁻¹	ChemAxon
Polarizability	23.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.98	31661259
DarkChem	[M-H]-	142.778	31661259
DeepCCS	[M+H]+	147.714	30932474
DeepCCS	[M-H]-	144.49	30932474
DeepCCS	[M-2H]-	181.217	30932474
DeepCCS	[M+Na]+	156.764	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-[(2-furanylmethyl)thio]propanoate	CCOC(=O)CCSCC1=CC=CO1	2275.1	Standard polar	33892256
Ethyl 3-[(2-furanylmethyl)thio]propanoate	CCOC(=O)CCSCC1=CC=CO1	1536.8	Standard non polar	33892256
Ethyl 3-[(2-furanylmethyl)thio]propanoate	CCOC(=O)CCSCC1=CC=CO1	1554.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9400000000-ce11290e1a1a72834e38	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Positive-QTOF	splash10-014i-1940000000-c4bb2ccce679117c635f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Positive-QTOF	splash10-02t9-4900000000-8169640973f7b3e98688	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Positive-QTOF	splash10-0a4i-9300000000-039e149563dc2cef6c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Negative-QTOF	splash10-03di-2940000000-9712ba86d626fdd480ac	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Negative-QTOF	splash10-03di-4900000000-de92227b40a07c45d3ea	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Negative-QTOF	splash10-03e9-9300000000-cdd6e99a9aadc1661d33	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Negative-QTOF	splash10-02t9-5900000000-0821b7cb24bf5cd738de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Negative-QTOF	splash10-03di-2900000000-ef1c174207b54ea7e0c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Negative-QTOF	splash10-0cdi-9100000000-d849e004d78e1b1df360	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 10V, Positive-QTOF	splash10-0gb9-4900000000-6ce271d26ca6fbc005ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 20V, Positive-QTOF	splash10-001i-9400000000-311d982e3ad62ce784f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-[(2-furanylmethyl)thio]propanoate 40V, Positive-QTOF	splash10-001i-9000000000-64821c6bf4c76e76cb98	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019742

KNApSAcK ID

Not Available

Chemspider ID

484157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

556940

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005511

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl 3-[(2-furanylmethyl)thio]propanoate (HMDB0040055)

MOL for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

3D MOL for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

3D SDF for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

3D-SDF for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

PDB for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

3D PDB for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

SMILES for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

INCHI for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

Structure for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

3D Structure for HMDB0040055 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra