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Showing NP-Card for S-(2-Furanylmethyl) propanethioate (NP0337235)

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Record Information
Version2.0
Created at2024-09-11 09:57:10 UTC
Updated at2024-09-11 09:57:11 UTC
NP-MRD IDNP0337235
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-(2-Furanylmethyl) propanethioate
DescriptionS-(2-Furanylmethyl) propanethioate, also known as furfuryl thiopropionate or fema 3347, 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. S-(2-Furanylmethyl) propanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-(2-Furanylmethyl) propanethioate is a coffee, garlic, and onion tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337235 (S-(2-Furanylmethyl) propanethioate)


  Mrv0541 05061309592D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    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  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0337235 (S-(2-Furanylmethyl) propanethioate)

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3D SDF for NP0337235 (S-(2-Furanylmethyl) propanethioate)

  Mrv0541 05061309592D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    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  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

> <INCHI_KEY>
JNVPDFNCAUOOIT-UHFFFAOYSA-N

> <FORMULA>
C8H10O2S

> <MOLECULAR_WEIGHT>
170.229

> <EXACT_MASS>
170.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00777595798627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(furan-2-ylmethyl)sulfanyl]propan-1-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.9027480326666666

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.293286531055536

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
45.542100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(furan-2-ylmethyl)sulfanyl]propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337235 (S-(2-Furanylmethyl) propanethioate)
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PDB for NP0337235 (S-(2-Furanylmethyl) propanethioate)
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       3.552   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.886   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.658   0.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.628   1.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.888  -0.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.887   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.221   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.220   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.220   3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.382  -0.198   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       7.553   1.334   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    4    6   10                                                  
CONECT    8    2    9   11                                                  
CONECT    9    8                                                            
CONECT   10    5    7                                                       
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337235 (S-(2-Furanylmethyl) propanethioate)
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SMILES for NP0337235 (S-(2-Furanylmethyl) propanethioate)
CCC(=O)SCC1=CC=CO1
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INCHI for NP0337235 (S-(2-Furanylmethyl) propanethioate)
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
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Synonyms
ValueSource
S-(2-Furanylmethyl) propanethioic acidGenerator
FEMA 3347HMDB
Furfuryl thiopropionateHMDB
Furfurylthiol propionateHMDB
Propanethioic acid, S-(2-furanylmethyl) esterHMDB
S-(2-Furylmethyl) propanethioateHMDB
S-Furfuryl propanethioateHMDB
S-Furfuryl thiopropionateHMDB
1-{[(furan-2-yl)methyl]sulphanyl}propan-1-oneGenerator
Chemical FormulaC8H10O2S
Average Mass170.2290 Da
Monoisotopic Mass170.04015 Da
IUPAC Name1-[(furan-2-ylmethyl)sulfanyl]propan-1-one
Traditional Name1-[(furan-2-ylmethyl)sulfanyl]propan-1-one
CAS Registry NumberNot Available
SMILES
CCC(=O)SCC1=CC=CO1
InChI Identifier
InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
InChI KeyJNVPDFNCAUOOIT-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
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Oxacycle
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.84ALOGPS
logP1.9ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.54 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037732  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016862  
KNApSAcK IDNot Available
Chemspider ID55974  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62143  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available