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Showing NP-Card for Ethyl 2-(methylthio)acetate (NP0049596)

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Record Information
Version2.0
Created at2022-03-17 21:15:00 UTC
Updated at2022-03-17 21:15:00 UTC
NP-MRD IDNP0049596
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-(methylthio)acetate
DescriptionEthyl 2-(methylthio)acetate, also known as ethyl (methylsulfanyl)acetate or fema 3835, 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-(methylthio)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-(methylthio)acetate is an apricot, citrus, and earthy tasting compound. Outside of the human body, Ethyl 2-(methylthio)acetate has been detected, but not quantified in, fruits and muskmelons. This could make ethyl 2-(methylthio)acetate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049596 (Ethyl 2-(methylthio)acetate)


  Mrv0541 05061311432D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for NP0049596 (Ethyl 2-(methylthio)acetate)

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3D SDF for NP0049596 (Ethyl 2-(methylthio)acetate)

  Mrv0541 05061311432D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CSC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3

> <INCHI_KEY>
MDIAKIHKBBNYHF-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.197

> <EXACT_MASS>
134.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.295368310122786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-(methylsulfanyl)acetate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.8929309276666668

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155115691568886

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.6416

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(methylsulfanyl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049596 (Ethyl 2-(methylthio)acetate)
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PDB for NP0049596 (Ethyl 2-(methylthio)acetate)
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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    3    5                                                       
CONECT    8    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0049596 (Ethyl 2-(methylthio)acetate)
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SMILES for NP0049596 (Ethyl 2-(methylthio)acetate)
CCOC(=O)CSC
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INCHI for NP0049596 (Ethyl 2-(methylthio)acetate)
InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Ethyl 2-(methylthio)acetic acidGenerator
(Methylthio)acetic acid ethyl esterHMDB
Acetic acid, (methylthio)-, ethyl esterHMDB
Ethyl (methylsulfanyl)acetateHMDB
Ethyl (methylthio)acetateHMDB
Ethyl 2-(methylthio)-acetateHMDB
Ethyl alpha(methylthio)acetateHMDB
Ethyl alpha-(methylthio)acetateHMDB
FEMA 3835HMDB
Methylsulfanyl-acetic acid ethyl esterHMDB
Methylthioacetic acid ethyl esterHMDB
Ethyl 2-(methylsulfanyl)acetic acidGenerator
Ethyl 2-(methylsulphanyl)acetateGenerator
Ethyl 2-(methylsulphanyl)acetic acidGenerator
Chemical FormulaC5H10O2S
Average Mass134.1970 Da
Monoisotopic Mass134.04015 Da
IUPAC Nameethyl 2-(methylsulfanyl)acetate
Traditional Nameethyl 2-(methylsulfanyl)acetate
CAS Registry Number4455-13-4
SMILES
CCOC(=O)CSC
InChI Identifier
InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
InChI KeyMDIAKIHKBBNYHF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cucumis meloFooDB
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
  • Carboxylic acid ester
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
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
logP1ALOGPS
logP0.89ChemAxon
logS-0.98ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.64 m³·mol⁻¹ChemAxon
Polarizability14.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040263  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019980  
KNApSAcK IDNot Available
Chemspider ID70575  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78199  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available