Showing NP-Card for Ethyl 4-(methylthio)butyrate (NP0338023)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:30:19 UTC
Updated at2024-09-11 13:30:19 UTC
NP-MRD IDNP0338023
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 4-(methylthio)butyrate
DescriptionEthyl 4-(methylthio)butyrate, also known as fema 3681, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 4-(methylthio)butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 4-(methylthio)butyrate is a sulfury tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338023 (Ethyl 4-(methylthio)butyrate)

  Mrv0541 05061309542D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for NP0338023 (Ethyl 4-(methylthio)butyrate)

Download
3D SDF for NP0338023 (Ethyl 4-(methylthio)butyrate)
  Mrv0541 05061309542D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCCSC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3

> <INCHI_KEY>
QNLREUZIHJHXRK-UHFFFAOYSA-N

> <FORMULA>
C7H14O2S

> <MOLECULAR_WEIGHT>
162.25

> <EXACT_MASS>
162.071450382

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.571415455870326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.626160797666667

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032438242641354

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.997600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338023 (Ethyl 4-(methylthio)butyrate)
Download
PDB for NP0338023 (Ethyl 4-(methylthio)butyrate)
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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      14.932   4.001   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    3    7                                                       
CONECT   10    2    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0338023 (Ethyl 4-(methylthio)butyrate)
Download
SMILES for NP0338023 (Ethyl 4-(methylthio)butyrate)
CCOC(=O)CCCSC
Download
INCHI for NP0338023 (Ethyl 4-(methylthio)butyrate)
InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl 4-(methylthio)butyric acidGenerator
Butanoic acid, 4-(methylthio)-, ethyl esterHMDB
Butyric acid, 4-(methylthio)-, ethyl esterHMDB
Ethyl 4-(methylthio)butanoateHMDB
FEMA 3681HMDB
Chemical FormulaC7H14O2S
Average Mass162.2500 Da
Monoisotopic Mass162.07145 Da
IUPAC Nameethyl 4-(methylsulfanyl)butanoate
Traditional Nameethyl 4-(methylsulfanyl)butanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCSC
InChI Identifier
InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
InChI KeyQNLREUZIHJHXRK-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
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
logP1.94ALOGPS
logP1.63ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44 m³·mol⁻¹ChemAxon
Polarizability18.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037620  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016734  
KNApSAcK IDNot Available
Chemspider ID4576449  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463935  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References