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Showing NP-Card for Methyl 2-(methylthio)acetate (NP0337930)

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Record Information
Version2.0
Created at2024-09-11 13:05:33 UTC
Updated at2024-09-11 13:05:33 UTC
NP-MRD IDNP0337930
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2-(methylthio)acetate
DescriptionMethyl 2-(methylthio)acetate, also known as methyl (methylsulfanyl)acetate, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 2-(methylthio)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 2-(methylthio)acetate is a cooked, cooked potato, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337930 (Methyl 2-(methylthio)acetate)


  Mrv0541 05061308372D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for NP0337930 (Methyl 2-(methylthio)acetate)

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3D SDF for NP0337930 (Methyl 2-(methylthio)acetate)

  Mrv0541 05061308372D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

> <INCHI_KEY>
HZYCAKGEXXKCDM-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.02450019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.282055776400455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(methylsulfanyl)acetate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.5361229730000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.146944298885595

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.893

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(methylsulfanyl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337930 (Methyl 2-(methylthio)acetate)
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PDB for NP0337930 (Methyl 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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    7                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    1    4                                                       
CONECT    7    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0337930 (Methyl 2-(methylthio)acetate)
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SMILES for NP0337930 (Methyl 2-(methylthio)acetate)
COC(=O)CSC
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INCHI for NP0337930 (Methyl 2-(methylthio)acetate)
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
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Synonyms
ValueSource
Methyl 2-(methylthio)acetic acidGenerator
(Methylthio)acetic acidHMDB
Acetic acid, (methylthio)-, methyl esterHMDB
Methyl (methylithio)acetateHMDB
Methyl (methylmercapto)acetateHMDB
Methyl (methylsulfanyl)acetateHMDB
Methyl (methylthio)acetateHMDB
Methyl methylthioacetateHMDB
Methyl S-methylthioglycolateHMDB
S-MethylthioglycolateHMDB
Methyl 2-(methylsulfanyl)acetic acidGenerator
Methyl 2-(methylsulphanyl)acetateGenerator
Methyl 2-(methylsulphanyl)acetic acidGenerator
Chemical FormulaC4H8O2S
Average Mass120.1700 Da
Monoisotopic Mass120.02450 Da
IUPAC Namemethyl 2-(methylsulfanyl)acetate
Traditional Namemethyl 2-(methylsulfanyl)acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CSC
InChI Identifier
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChI KeyHZYCAKGEXXKCDM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentMethyl esters  
Alternative Parents
Substituents
  • Methyl 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
logP0.38ALOGPS
logP0.54ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.89 m³·mol⁻¹ChemAxon
Polarizability12.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035646  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014356  
KNApSAcK IDNot Available
Chemspider ID77131  
KEGG Compound IDC03173  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85522  
PDB IDNot Available
ChEBI ID47870  
Good Scents IDNot Available
References
General ReferencesNot Available