NP-MRD: Showing NP-Card for S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate (NP0337777)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 12:25:09 UTC

Updated at

2024-09-11 12:25:09 UTC

NP-MRD ID

NP0337777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate

Description

S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate, also known as 3(2-furoylthio)-2,5-dimethylfuran or 2,5-dimethyl-3-(2-thiofuroyl)furan, 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. S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a vegetable tasting compound. Outside of the human body,. S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a flavouring agent with hydrolysed vegetable-type aroma and flavour.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311152D          

 15 16  0  0  0  0            999 V2000
   -2.4734    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    5.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.8111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  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
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3

> <INCHI_KEY>
IHJDHYVSIRCWIT-UHFFFAOYSA-N

> <FORMULA>
C11H10O3S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.035064876

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.145558083621147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7088505499999997

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773400604222752

> <JCHEM_POLAR_SURFACE_AREA>
43.35

> <JCHEM_REFRACTIVITY>
59.50790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.617  12.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.003   9.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.188   2.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.713   3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.728   2.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.046   9.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.522  11.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.538   9.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.958   4.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.292   8.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.958   6.344   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.625   7.114   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.204   3.899   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.062  11.024   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -6.292   7.114   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   13                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6   14                                                  
CONECT    8    2   10   14                                                  
CONECT    9    4   11   13                                                  
CONECT   10    6    8   15                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11                                                            
CONECT   13    5    9                                                       
CONECT   14    7    8                                                       
CONECT   15   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Value	Source
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioic acid	Generator
2,5-Dimethyl-3-(2-thiofuroyl)furan	HMDB
2,5-Dimethyl-3-thiofuroylfuran	HMDB
2-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) ester	HMDB
3(2-Furoylthio)-2,5-dimethylfuran	HMDB
3-(2-Furoylthio)-2,5-dimethylfuran	HMDB
S-(2,5-Dimethyl-3-furyl) thio-2-furoate	HMDB
[(2,5-Dimethylfuran-3-yl)sulphanyl](furan-2-yl)methanone	Generator

Chemical Formula

C₁₁H₁₀O₃S

Average Mass

222.2600 Da

Monoisotopic Mass

222.03506 Da

IUPAC Name

[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

Traditional Name

[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

CAS Registry Number

Not Available

SMILES

CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1

InChI Identifier

InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3

InChI Key

IHJDHYVSIRCWIT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid and derivatives

Alternative Parents

Substituents

Furoic acid or derivatives
Aryl thioether
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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.61	ALOGPS
logP	2.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.51 m³·mol⁻¹	ChemAxon
Polarizability	23.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039585

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019210

KNApSAcK ID

Not Available

Chemspider ID

55942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate (NP0337777)

MOL for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

3D MOL for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

3D SDF for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

3D-SDF for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

PDB for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

3D PDB for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

SMILES for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

INCHI for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

Structure for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

3D Structure for NP0337777 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)