Hmdb loader

Showing metabocard for 4-(Methylthio)-2-butanone (HMDB0031316)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:17 UTC
Update Date2023-02-21 17:20:21 UTC
HMDB IDHMDB0031316
Secondary Accession Numbers
  • HMDB31316
Metabolite Identification
Common Name4-(Methylthio)-2-butanone
Description4-(Methylthio)-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4-(Methylthio)-2-butanone is a sweet, earthy, and fruit tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)-2-butanone.
Structure
Data?1677000021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031316 (4-(Methylthio)-2-butanone)

  Mrv1652304272018212D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031316 (4-(Methylthio)-2-butanone)

HMDB0031316
     RDKit          3D
4-(Methylthio)-2-butanone
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1367   -0.2370    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.0622   -0.5505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.1886    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.0125   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.1688    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.8404    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.1747    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.1344    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -0.6267    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.0669   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0807   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.3949    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.9256    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.2213   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.1966    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.4190   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -1.6584   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
M  END
Download

3D SDF for HMDB0031316 (4-(Methylthio)-2-butanone)

  Mrv1652304272018212D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031316

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3

> <INCHI_KEY>
DRGHCRKOWMAZAO-UHFFFAOYSA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.197

> <EXACT_MASS>
118.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.293902661812258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)butan-2-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.1644231046666667

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.22592212900243

> <JCHEM_PKA_STRONGEST_BASIC>
-7.289404571470424

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031316 (4-(Methylthio)-2-butanone)

HMDB0031316
     RDKit          3D
4-(Methylthio)-2-butanone
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1367   -0.2370    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.0622   -0.5505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.1886    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.0125   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.1688    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.8404    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.1747    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.1344    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -0.6267    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.0669   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.0807   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.3949    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.9256    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.2213   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.1966    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -0.4190   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -1.6584   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
M  END
Download

PDB for HMDB0031316 (4-(Methylthio)-2-butanone)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    1    3    6                                                  
CONECT    6    5                                                            
CONECT    7    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0031316 (4-(Methylthio)-2-butanone)

COMPND    HMDB0031316
HETATM    1  C1  UNL     1       3.137  -0.237   0.168  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.136   1.062  -0.550  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.490   1.189   0.143  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.370  -0.012  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.711   0.169   0.447  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.791  -0.840   0.309  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.961   1.175   1.089  1.00  0.00           O  
HETATM    8  H1  UNL     1       4.191   0.134   0.317  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.765  -0.627   1.127  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.231  -1.067  -0.586  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.008   2.081  -0.341  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.459   1.395   1.224  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.066  -0.926   0.342  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.459  -0.221  -1.235  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.114  -1.197   1.303  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.688  -0.419  -0.209  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.390  -1.658  -0.327  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    7    7
CONECT    6   15   16   17
END
Download

SMILES for HMDB0031316 (4-(Methylthio)-2-butanone)

CSCCC(C)=O
Download

INCHI for HMDB0031316 (4-(Methylthio)-2-butanone)

InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(methylthio)-2-Butanone, 8ciHMDB
4-(methylthio)Butan-2-oneHMDB
4-methylthio-2-ButanoneHMDB
FEMA 3375HMDB
4-(Methylsulphanyl)butan-2-oneGenerator
Chemical FormulaC5H10OS
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
IUPAC Name4-(methylsulfanyl)butan-2-one
Traditional Name4-(methylsulfanyl)butan-2-one
CAS Registry Number34047-39-7
SMILES
CSCCC(C)=O
InChI Identifier
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
InChI KeyDRGHCRKOWMAZAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 to 107.00 °C. @ 55.00 mm HgThe Good Scents Company Information System
Water Solubility51940 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.646 (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 IDFDB003374
KNApSAcK IDNot Available
Chemspider ID55783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61922
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036021
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.. .