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Showing metabocard for Ethyl 2-(methyldithio)propionate (HMDB0038896)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:41 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038896
Secondary Accession Numbers
  • HMDB38896
Metabolite Identification
Common NameEthyl 2-(methyldithio)propionate
DescriptionEthyl 2-(methyldithio)propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl 2-(methyldithio)propionate is a fruity and sulfury tasting compound. Based on a literature review very few articles have been published on Ethyl 2-(methyldithio)propionate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

  Mrv0541 05061310432D          

 10  9  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

HMDB0038896
     RDKit          3D
Ethyl 2-(methyldithio)propionate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.3433    1.1096    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.2578   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.0280    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.2643   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.6608   -0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.5739    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.6814   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.4928   -0.2290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -0.2477    1.1377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.4694    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.3872    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    1.8069   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0749    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    1.5678   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    2.0858    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -1.8080    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -2.4117   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -3.6153   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -2.8242   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    2.0097    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.5685   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    1.8929    0.9070 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

  Mrv0541 05061310432D          

 10  9  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038896

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(C)SSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3

> <INCHI_KEY>
DZOQRCWJNNRVPT-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S2

> <MOLECULAR_WEIGHT>
180.288

> <EXACT_MASS>
180.027871008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.523069579950857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(methyldisulfanyl)propanoate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.822232523666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.200987070531124

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.160000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(methyldisulfanyl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

HMDB0038896
     RDKit          3D
Ethyl 2-(methyldithio)propionate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.3433    1.1096    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.2578   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.0280    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.2643   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.6608   -0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.5739    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.6814   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.4928   -0.2290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -0.2477    1.1377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.4694    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.3872    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    1.8069   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0749    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    1.5678   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    2.0858    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -1.8080    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -2.4117   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -3.6153   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -2.8242   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    2.0097    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.5685   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    1.8929    0.9070 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.746  -0.357   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    8                                                       
CONECT    5    2    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    3   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

COMPND    HMDB0038896
HETATM    1  C1  UNL     1       3.343   1.110   0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.900   1.258  -0.016  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.278   0.028   0.187  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.042  -0.264  -0.122  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.725   0.661  -0.627  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.641  -1.574   0.114  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.053  -2.681  -0.636  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.399  -1.493  -0.229  1.00  0.00           S  
HETATM    9  S2  UNL     1      -3.434  -0.248   1.138  1.00  0.00           S  
HETATM   10  C6  UNL     1      -3.499   1.469   0.561  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.395   1.387   1.541  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.990   1.807  -0.102  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.709   0.075   0.321  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.878   1.568  -1.090  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.404   2.086   0.541  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.518  -1.808   1.210  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.211  -2.412  -1.701  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.501  -3.615  -0.509  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.049  -2.824  -0.144  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.673   2.010   1.079  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.320   1.568  -0.515  1.00  0.00           H  
HETATM   22  H12 UNL     1      -4.456   1.893   0.907  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8    9
CONECT    9   10
CONECT   10   20   21   22
END
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SMILES for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

CCOC(=O)C(C)SSC
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INCHI for HMDB0038896 (Ethyl 2-(methyldithio)propionate)

InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2-(methyldithio)propionic acidGenerator
FEMA 3834HMDB
Propanoic acid, 2-(methyldithio)-, ethyl esterHMDB
Ethyl 2-(methyldisulfanyl)propanoic acidGenerator
Ethyl 2-(methyldisulphanyl)propanoateGenerator
Ethyl 2-(methyldisulphanyl)propanoic acidGenerator
Chemical FormulaC6H12O2S2
Average Molecular Weight180.288
Monoisotopic Molecular Weight180.027871008
IUPAC Nameethyl 2-(methyldisulfanyl)propanoate
Traditional Nameethyl 2-(methyldisulfanyl)propanoate
CAS Registry Number23747-43-5
SMILES
CCOC(=O)C(C)SSC
InChI Identifier
InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3
InChI KeyDZOQRCWJNNRVPT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Organic disulfide
  • Carboxylic acid ester
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • 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 locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.758 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB018359
KNApSAcK IDNot Available
Chemspider ID82153
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90972
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043771
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.. .