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Showing NP-Card for 2-[(Ethylthio)methyl]furan (NP0049522)

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Record Information
Version2.0
Created at2022-03-17 21:13:52 UTC
Updated at2022-03-17 21:13:52 UTC
NP-MRD IDNP0049522
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(Ethylthio)methyl]furan
Description2-[(Ethylthio)methyl]furan, also known as (2-furfurylthio)ethane or ethyl furfuryl sulfide, 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. 2-[(Ethylthio)methyl]furan is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-[(Ethylthio)methyl]furan has been detected, but not quantified in, coffee and coffee products. This could make 2-[(ethylthio)methyl]furan a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049522 (2-[(Ethylthio)methyl]furan)


  Mrv0541 05061311272D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0049522 (2-[(Ethylthio)methyl]furan)

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3D SDF for NP0049522 (2-[(Ethylthio)methyl]furan)

  Mrv0541 05061311272D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3

> <INCHI_KEY>
WGQJSONNMGREEA-UHFFFAOYSA-N

> <FORMULA>
C7H10OS

> <MOLECULAR_WEIGHT>
142.219

> <EXACT_MASS>
142.045235632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.013254003887702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(ethylsulfanyl)methyl]furan

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.001643829

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289973724559663

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
40.8962

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(ethylsulfanyl)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049522 (2-[(Ethylthio)methyl]furan)
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PDB for NP0049522 (2-[(Ethylthio)methyl]furan)
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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    4    6    8                                                  
CONECT    8    5    7                                                       
CONECT    9    2    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0049522 (2-[(Ethylthio)methyl]furan)
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SMILES for NP0049522 (2-[(Ethylthio)methyl]furan)
CCSCC1=CC=CO1
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INCHI for NP0049522 (2-[(Ethylthio)methyl]furan)
InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3
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Synonyms
ValueSource
(2-Furfurylthio)ethaneHMDB
(Furfurylthio)ethaneHMDB
2-[(Ethylsulfanyl)methyl]furanHMDB
2-[(Ethylthio)methyl]furan, 9ciHMDB
Ethyl furfuryl sulfideHMDB
Furfuryl ethyl sulfideHMDB
2-[(Ethylsulphanyl)methyl]furanGenerator
Chemical FormulaC7H10OS
Average Mass142.2190 Da
Monoisotopic Mass142.04524 Da
IUPAC Name2-[(ethylsulfanyl)methyl]furan
Traditional Name2-[(ethylsulfanyl)methyl]furan
CAS Registry Number2024-70-6
SMILES
CCSCC1=CC=CO1
InChI Identifier
InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3
InChI KeyWGQJSONNMGREEA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen 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
logP2.63ALOGPS
logP2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.9 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039875  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019534  
KNApSAcK IDNot Available
Chemspider ID453366  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519751  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available