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Showing metabocard for 3-Acetyl-2,5-dimethylthiophene (HMDB0040589)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:00 UTC
Update Date2023-02-21 17:28:23 UTC
HMDB IDHMDB0040589
Secondary Accession Numbers
  • HMDB40589
Metabolite Identification
Common Name3-Acetyl-2,5-dimethylthiophene
Description3-Acetyl-2,5-dimethylthiophene belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-2,5-dimethylthiophene is a burnt, meaty, and roasted tasting compound. Based on a literature review very few articles have been published on 3-Acetyl-2,5-dimethylthiophene.
Structure
Data?1677000503
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

  Mrv0541 05061311582D          

 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
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

HMDB0040589
     RDKit          3D
3-Acetyl-2,5-dimethylthiophene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0495    1.8340    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.4345    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.3215   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -0.1107   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.6467    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    0.0545    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.6516    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -1.5434   -0.3993 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -1.4211   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.5031   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    2.1488   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.5240    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    1.9135    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.7208    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.4443    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    1.7419    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.1660   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -2.5124    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -3.4952   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.3732   -1.6660 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

  Mrv0541 05061311582D          

 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
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040589

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(C)SC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

> <INCHI_KEY>
PUSJAEJRDNPYKM-UHFFFAOYSA-N

> <FORMULA>
C8H10OS

> <MOLECULAR_WEIGHT>
154.229

> <EXACT_MASS>
154.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.911530301005524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,5-dimethylthiophen-3-yl)ethan-1-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.6030569063333338

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.803891823940972

> <JCHEM_PKA_STRONGEST_BASIC>
-7.389765679660723

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.6792

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,5-dimethylthiophen-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

HMDB0040589
     RDKit          3D
3-Acetyl-2,5-dimethylthiophene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0495    1.8340    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.4345    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.3215   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -0.1107   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.6467    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    0.0545    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.6516    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -1.5434   -0.3993 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -1.4211   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.5031   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    2.1488   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.5240    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    1.9135    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.7208    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.4443    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    1.7419    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.1660   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -2.5124    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -3.4952   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.3732   -1.6660 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

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       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    8                                                       
CONECT    5    1    4   10                                                  
CONECT    6    2    8    9                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    6    7                                                  
CONECT    9    6                                                            
CONECT   10    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

COMPND    HMDB0040589
HETATM    1  C1  UNL     1      -2.049   1.834   0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.755   0.434   0.080  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.723  -0.322  -0.122  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.390  -0.111  -0.048  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.704   0.647   0.157  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.924   0.054   0.015  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.275   0.652   0.181  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.530  -1.543  -0.399  1.00  0.00           S  
HETATM    9  C7  UNL     1      -0.181  -1.421  -0.383  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.192  -2.503  -0.670  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.937   2.149  -0.142  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.196   2.524   0.302  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.353   1.913   1.520  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.671   1.721   0.433  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.673   0.444   1.218  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.257   1.742   0.085  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.998   0.166  -0.508  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.947  -2.512   0.114  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.658  -3.495  -0.603  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.651  -2.373  -1.666  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    9    9
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   15   16   17
CONECT    8    9
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

CC(=O)C1=C(C)SC(C)=C1
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INCHI for HMDB0040589 (3-Acetyl-2,5-dimethylthiophene)

InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2,5-Dimethyl-3-thienyl)-ethanoneHMDB
1-(2,5-Dimethyl-3-thienyl)ethanoneHMDB
1-(2,5-Dimethyl-3-thienyl)ethanone, 9ciHMDB
2,5-Dimethyl-3-acetylthiopheneHMDB
2,5-Dimethyl-3-thienyl methyl ketoneHMDB
2,5-Dimethyl-3-thienyl methyl ketone, 8ciHMDB
2,5-Dimethylthiophen-3-yl methyl ketoneHMDB
3-Acetyl-2,5-dimethyl thiopheneHMDB
DimethylthienylcetoneHMDB
FEMA 3527HMDB
Ketone, 2,5-dimethyl-3-thienyl methylHMDB
Chemical FormulaC8H10OS
Average Molecular Weight154.229
Monoisotopic Molecular Weight154.045235632
IUPAC Name1-(2,5-dimethylthiophen-3-yl)ethan-1-one
Traditional Name1-(2,5-dimethylthiophen-3-yl)ethanone
CAS Registry Number2530-10-1
SMILES
CC(=O)C1=C(C)SC(C)=C1
InChI Identifier
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyPUSJAEJRDNPYKM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • 2,3,5-trisubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point223.00 to 225.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility447.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.476 (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 IDFDB020372
KNApSAcK IDNot Available
Chemspider ID453745
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520191
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .