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Showing NP-Card for Ethyl 3-[(2-furanylmethyl)thio]propanoate (NP0337378)

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Record Information
Version2.0
Created at2024-09-11 10:34:42 UTC
Updated at2024-09-11 10:34:43 UTC
NP-MRD IDNP0337378
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 3-[(2-furanylmethyl)thio]propanoate
DescriptionEthyl 3-[(2-furanylmethyl)thio]propanoate, also known as ethyl 3-(furfurylthio)propionate or fema 3674, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Ethyl 3-[(2-furanylmethyl)thio]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 3-[(2-furanylmethyl)thio]propanoate is an animal, coffee, and garlic tasting compound. Outside of the human body,. Ethyl 3-propanoate is a flavouring ingredient with roasted, nutty-coffee taste at 10ppm.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)


  Mrv0541 05061311362D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
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3D MOL for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

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3D SDF for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)

  Mrv0541 05061311362D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3

> <INCHI_KEY>
ZKCVVCLCYIXCOD-UHFFFAOYSA-N

> <FORMULA>
C10H14O3S

> <MOLECULAR_WEIGHT>
214.281

> <EXACT_MASS>
214.066365004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34773748364508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.862533929666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2898999386274403

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
56.4493

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)
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PDB for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)
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       9.506   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.174   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.175   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.507   6.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.173   4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.337   2.469   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      17.508   4.001   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    7   10                                                       
CONECT    6    3   13                                                       
CONECT    7    5   14                                                       
CONECT    8    9   14                                                       
CONECT    9    4    8   13                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10                                                       
CONECT   13    6    9                                                       
CONECT   14    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)
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SMILES for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)
CCOC(=O)CCSCC1=CC=CO1
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INCHI for NP0337378 (Ethyl 3-[(2-furanylmethyl)thio]propanoate)
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
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Synonyms
ValueSource
Ethyl 3-[(2-furanylmethyl)thio]propanoic acidGenerator
Ethyl 3-((2-furanylmethyl)thio)propanoateHMDB
Ethyl 3-(furfurylthio)propionateHMDB
Ethyl beta-furfuryl-alpha-thiopropionateHMDB
FEMA 3674HMDB
Propanoic acid, 3-((2-furanylmethyl)thio)-, ethyl esterHMDB
Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl esterHMDB
Ethyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoic acidGenerator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoateGenerator
Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoic acidGenerator
Chemical FormulaC10H14O3S
Average Mass214.2810 Da
Monoisotopic Mass214.06637 Da
IUPAC Nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
Traditional Nameethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCSCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
InChI KeyZKCVVCLCYIXCOD-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 heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.4ALOGPS
logP1.86ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.45 m³·mol⁻¹ChemAxon
Polarizability23.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040055  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019742  
KNApSAcK IDNot Available
Chemspider ID484157  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound556940  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available