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Showing metabocard for 4,4'-Thiobis-2-butanone (HMDB0037155)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:57 UTC
Update Date2023-02-21 17:25:39 UTC
HMDB IDHMDB0037155
Secondary Accession Numbers
  • HMDB37155
Metabolite Identification
Common Name4,4'-Thiobis-2-butanone
Description4,4'-Thiobis-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. Based on a literature review very few articles have been published on 4,4'-Thiobis-2-butanone.
Structure
Data?1677000339
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037155 (4,4'-Thiobis-2-butanone)

  Mrv0541 05061309362D          

 11 10  0  0  0  0            999 V2000
    7.0638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037155 (4,4'-Thiobis-2-butanone)

HMDB0037155
     RDKit          3D
4,4'-Thiobis-2-butanone
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.2655   -0.3540    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.4338   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.2247   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.7602   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.5255   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.4445   -0.1599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.5302    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.4733    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -0.3037    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.4893    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.7976    2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -1.0982    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.6490    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.6722    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -1.2593   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.4297   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.1562   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.3055   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -0.4884    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.1077    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.4884    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.0262   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    0.3294    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -1.4431    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.5300   -0.4678 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0037155 (4,4'-Thiobis-2-butanone)

  Mrv0541 05061309362D          

 11 10  0  0  0  0            999 V2000
    7.0638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037155

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCSCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3

> <INCHI_KEY>
CIBUHUTVSRPCRO-UHFFFAOYSA-N

> <FORMULA>
C8H14O2S

> <MOLECULAR_WEIGHT>
174.261

> <EXACT_MASS>
174.071450382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.615541042605837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-oxobutyl)sulfanyl]butan-2-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.1052667076666665

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.531496468534165

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.922991194465364

> <JCHEM_PKA_STRONGEST_BASIC>
-6.988378393208396

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
47.66030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-oxobutyl)sulfanyl]butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037155 (4,4'-Thiobis-2-butanone)

HMDB0037155
     RDKit          3D
4,4'-Thiobis-2-butanone
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.2655   -0.3540    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.4338   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.2247   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.7602   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.5255   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.4445   -0.1599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.5302    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.4733    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -0.3037    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.4893    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.7976    2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -1.0982    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.6490    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.6722    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -1.2593   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.4297   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.1562   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.3055   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -0.4884    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.1077    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.4884    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.0262   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    0.3294    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -1.4431    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.5300   -0.4678 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

PDB for HMDB0037155 (4,4'-Thiobis-2-butanone)

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      13.186   0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.518   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.852   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.852   2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.850   2.874   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       7.851   0.564   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    1    3    9                                                  
CONECT    8    2    4   10                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037155 (4,4'-Thiobis-2-butanone)

COMPND    HMDB0037155
HETATM    1  C1  UNL     1       3.265  -0.354   0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.171  -0.434  -0.692  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.198  -0.225  -1.346  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.862  -0.760  -1.369  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.120   0.526  -1.684  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.755   1.444  -0.160  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.437   0.530   0.865  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.792   0.473   0.188  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.723  -0.304   1.056  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.164  -0.489   0.637  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.357  -0.798   2.103  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.010  -1.098   1.115  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.293  -0.649   1.234  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.578   0.672   1.112  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.079  -1.259  -2.323  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.261  -1.430  -0.713  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.786   1.156  -2.302  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.206   0.306  -2.269  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.083  -0.488   1.042  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.560   1.108   1.798  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.244   1.488   0.121  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.760   0.026  -0.803  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.799   0.329   1.021  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.518  -1.443   1.065  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.147  -0.530  -0.468  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   11   11
CONECT   10   23   24   25
END
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SMILES for HMDB0037155 (4,4'-Thiobis-2-butanone)

CC(=O)CCSCCC(C)=O
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INCHI for HMDB0037155 (4,4'-Thiobis-2-butanone)

InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,4'-Thiobis(2-butanone)HMDB
4,4'-Thiodi(2-butanone)HMDB
4,4'-Thiodi-2-butanoneHMDB
5-Thianona-2,8-dioneHMDB
Bis(3-oxobutyl) sulfideHMDB
Di(butan-3-one-1-yl) sulfideHMDB
FEMA 3335HMDB
4-[(3-Oxobutyl)sulphanyl]butan-2-oneGenerator
Chemical FormulaC8H14O2S
Average Molecular Weight174.261
Monoisotopic Molecular Weight174.071450382
IUPAC Name4-[(3-oxobutyl)sulfanyl]butan-2-one
Traditional Name4-[(3-oxobutyl)sulfanyl]butan-2-one
CAS Registry Number40790-04-3
SMILES
CC(=O)CCSCCC(C)=O
InChI Identifier
InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3
InChI KeyCIBUHUTVSRPCRO-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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water Solubility92930 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.315 (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 IDFDB016150
KNApSAcK IDNot Available
Chemspider ID55839
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61989
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035891
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.. .