Np mrd loader

Showing NP-Card for Ethyl 4-(acetylthio)butyrate (NP0338490)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:43:31 UTC
Updated at2024-09-11 15:43:32 UTC
NP-MRD IDNP0338490
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 4-(acetylthio)butyrate
DescriptionEthyl 4-(acetylthio)butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 4-(acetylthio)butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 4-(acetylthio)butyrate is a meaty and sulfury tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338490 (Ethyl 4-(acetylthio)butyrate)


  Mrv0541 05061306262D          

 12 11  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for NP0338490 (Ethyl 4-(acetylthio)butyrate)

Download
3D SDF for NP0338490 (Ethyl 4-(acetylthio)butyrate)

  Mrv0541 05061306262D          

 12 11  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338490

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3

> <INCHI_KEY>
AKUUBUQNHOTPHG-UHFFFAOYSA-N

> <FORMULA>
C8H14O3S

> <MOLECULAR_WEIGHT>
190.26

> <EXACT_MASS>
190.066365004

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.585298884749754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(acetylsulfanyl)butanoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.0797591446666661

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.977311098080645

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
48.81440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-(acetylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338490 (Ethyl 4-(acetylthio)butyrate)
Download
PDB for NP0338490 (Ethyl 4-(acetylthio)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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.056  -1.691   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.390  -4.001   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.278  -3.231   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1   11                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   12                                                       
CONECT    7    2    9   12                                                  
CONECT    8    5   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    3    8                                                       
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0338490 (Ethyl 4-(acetylthio)butyrate)
Download
SMILES for NP0338490 (Ethyl 4-(acetylthio)butyrate)
CCOC(=O)CCCSC(C)=O
Download
INCHI for NP0338490 (Ethyl 4-(acetylthio)butyrate)
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl 4-(acetylthio)butyric acidGenerator
Chemical FormulaC8H14O3S
Average Mass190.2600 Da
Monoisotopic Mass190.06637 Da
IUPAC Nameethyl 4-(acetylsulfanyl)butanoate
Traditional Nameethyl 4-(acetylsulfanyl)butanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCSC(C)=O
InChI Identifier
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
InChI KeyAKUUBUQNHOTPHG-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
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Carboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • 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
logP1.47ALOGPS
logP1.08ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.81 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032259  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009372  
KNApSAcK IDNot Available
Chemspider ID21105893  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54048924  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References