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Showing metabocard for 3-(Acetylthio)-2-methylfuran (HMDB0032160)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:12 UTC
Update Date2023-02-21 17:21:42 UTC
HMDB IDHMDB0032160
Secondary Accession Numbers
  • HMDB32160
Metabolite Identification
Common Name3-(Acetylthio)-2-methylfuran
Description3-(Acetylthio)-2-methylfuran, also known as 2-methyl-3-furanthiol, acetate, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on 3-(Acetylthio)-2-methylfuran.
Structure
Data?1677000102
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

  Mrv0541 05061306242D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    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
    0.9803   -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
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

HMDB0032160
     RDKit          3D
3-(Acetylthio)-2-methylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4210    0.2272    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0787    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.2490    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.1857   -1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.5578   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.8308   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.6118    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.3287    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.3601   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.8395   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    0.7473   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.6906    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.9154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.7439   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -2.4290    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.1671    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.3193    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.1301   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  5  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

  Mrv0541 05061306242D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    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
    0.9803   -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
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032160

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3

> <INCHI_KEY>
PQFIBPDAGFGLBY-UHFFFAOYSA-N

> <FORMULA>
C7H8O2S

> <MOLECULAR_WEIGHT>
156.202

> <EXACT_MASS>
156.02450019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.508134444914635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.3948681446666669

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.113370313392371

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
41.296800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-methylfuran-3-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

HMDB0032160
     RDKit          3D
3-(Acetylthio)-2-methylfuran
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4210    0.2272    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0787    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.2490    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.1857   -1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.5578   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.8308   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.6118    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.3287    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    0.3601   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.8395   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    0.7473   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.6906    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.9154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -2.7439   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -2.4290    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.1671    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.3193    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.1301   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  5  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -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      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.826   4.187   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    3    5   10                                                  
CONECT    8    6                                                            
CONECT    9    4    5                                                       
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

COMPND    HMDB0032160
HETATM    1  C1  UNL     1       3.421   0.227   0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.993  -0.079   0.336  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.615  -0.249   1.485  1.00  0.00           O  
HETATM    4  S1  UNL     1       0.862  -0.186  -1.061  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.764  -0.558  -0.448  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.282  -1.831  -0.263  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.566  -1.612   0.226  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.766  -0.329   0.313  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.729   0.360  -0.075  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.560   1.839  -0.127  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.549   0.747  -0.912  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.028  -0.691   0.097  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.786   0.915   0.838  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.770  -2.744  -0.464  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.233  -2.429   0.472  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.638   2.167   0.395  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.452   2.319   0.350  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.494   2.130  -1.211  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9
CONECT    9   10
CONECT   10   16   17   18
END
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SMILES for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

CC(=O)SC1=C(C)OC=C1
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INCHI for HMDB0032160 (3-(Acetylthio)-2-methylfuran)

InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-furanthiol, acetateHMDB
Ethanethioic acid, S-(2-methyl-3-furanyl) esterHMDB
S-(2-Methyl-3-furyl) ethanethioateHMDB
S-(2-Methyl-3-furyl)-ethanethioateHMDB
1-[(2-Methylfuran-3-yl)sulphanyl]ethan-1-oneHMDB
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one
Traditional Name1-[(2-methylfuran-3-yl)sulfanyl]ethanone
CAS Registry Number55764-25-5
SMILES
CC(=O)SC1=C(C)OC=C1
InChI Identifier
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
InChI KeyPQFIBPDAGFGLBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Furan
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point222.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1122 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.697 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008894
KNApSAcK IDNot Available
Chemspider ID97804
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108765
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1530281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .