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Showing NP-Card for Methyl 2-thiofuroate (NP0337681)

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Record Information
Version2.0
Created at2024-09-11 11:54:50 UTC
Updated at2024-09-11 11:54:51 UTC
NP-MRD IDNP0337681
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2-thiofuroate
DescriptionMethyl 2-thiofuroate, also known as fema 3311, belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. Methyl 2-thiofuroate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 2-thiofuroate is a cooked, creamy, and fried tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337681 (Methyl 2-thiofuroate)


  Mrv0541 05061310002D          

  9  9  0  0  0  0            999 V2000
   -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    1.1143    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
    1.2822    2.3518    0.0000 O   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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0337681 (Methyl 2-thiofuroate)

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3D SDF for NP0337681 (Methyl 2-thiofuroate)

  Mrv0541 05061310002D          

  9  9  0  0  0  0            999 V2000
   -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    1.1143    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
    1.2822    2.3518    0.0000 O   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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3

> <INCHI_KEY>
ISKUAGFDTRLBHG-UHFFFAOYSA-N

> <FORMULA>
C6H6O2S

> <MOLECULAR_WEIGHT>
142.176

> <EXACT_MASS>
142.008850126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.011627797314128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-yl(methylsulfanyl)methanone

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.791598931

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313614136858308

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
36.7699

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-yl(methylsulfanyl)methanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337681 (Methyl 2-thiofuroate)
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PDB for NP0337681 (Methyl 2-thiofuroate)
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      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   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  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+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    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    4    5                                                       
CONECT    9    1    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337681 (Methyl 2-thiofuroate)
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SMILES for NP0337681 (Methyl 2-thiofuroate)
CSC(=O)C1=CC=CO1
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INCHI for NP0337681 (Methyl 2-thiofuroate)
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
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Synonyms
ValueSource
Methyl 2-thiofuroic acidGenerator
2-Furancarbothioic acid, S-methyl esterHMDB
2-Furoic acid, thio-, S-methyl esterHMDB
FEMA 3311HMDB
Methyl thio-2-furoateHMDB
Methyl thiofuroateHMDB
Methylthiol furoateHMDB
S-Methyl 2-furancarbothioateHMDB
S-Methyl thio-2-furoateHMDB
S-Methyl thiofuroateHMDB
(Furan-2-yl)(methylsulphanyl)methanoneGenerator
Chemical FormulaC6H6O2S
Average Mass142.1760 Da
Monoisotopic Mass142.00885 Da
IUPAC Namefuran-2-yl(methylsulfanyl)methanone
Traditional Namefuran-2-yl(methylsulfanyl)methanone
CAS Registry NumberNot Available
SMILES
CSC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
InChI KeyISKUAGFDTRLBHG-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 furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassFurans  
Sub ClassFuroic acid and derivatives  
Direct ParentFuroic acid and derivatives  
Alternative Parents
Substituents
  • Furoic acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • 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
    • 

  • 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
logP0.84ALOGPS
logP1.79ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.77 m³·mol⁻¹ChemAxon
Polarizability14.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037762  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016903  
KNApSAcK IDNot Available
Chemspider ID55567  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61662  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available