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Showing metabocard for 4,5-Dichloro-3H-1,3-dithiol-2-one (HMDB0033151)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:03 UTC
Update Date2023-02-21 17:23:09 UTC
HMDB IDHMDB0033151
Secondary Accession Numbers
  • HMDB33151
Metabolite Identification
Common Name4,5-Dichloro-3H-1,3-dithiol-2-one
Description4,5-Dichloro-3H-1,3-dithiol-2-one belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group. Based on a literature review very few articles have been published on 4,5-Dichloro-3H-1,3-dithiol-2-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

  Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

HMDB0033151
     RDKit          3D
4,5-Dichloro-3H-1,3-dithiol-2-one
  8  8  0  0  0  0  0  0  0  0999 V2000
   -2.3117    0.7592   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.0181   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.6805    0.0802 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -1.9543    0.1644 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.2904    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.2699    0.0679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.5434   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    2.3346   -0.1609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  2  1  0
M  END
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3D SDF for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

  Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033151

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(=O)SS1

> <INCHI_IDENTIFIER>
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6

> <INCHI_KEY>
QGSRKGWCQSATCL-UHFFFAOYSA-N

> <FORMULA>
C3Cl2OS2

> <MOLECULAR_WEIGHT>
187.068

> <EXACT_MASS>
185.876761416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.337599012380856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro-3H-1,2-dithiol-3-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.960878205

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.637410359282129

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.9074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloro-1,2-dithiol-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

HMDB0033151
     RDKit          3D
4,5-Dichloro-3H-1,3-dithiol-2-one
  8  8  0  0  0  0  0  0  0  0999 V2000
   -2.3117    0.7592   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.0181   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.6805    0.0802 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -1.9543    0.1644 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.2904    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.2699    0.0679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.5434   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    2.3346   -0.1609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  2  1  0
M  END
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PDB for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       3.770   1.651   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       1.060   3.620   0.000  0.00  0.00          Cl+0
HETATM    6  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    7                                                  
CONECT    3    1    6    8                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

COMPND    HMDB0033151
HETATM    1  O1  UNL     1      -2.312   0.759  -0.127  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.243   0.018  -0.040  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.322  -1.681   0.080  1.00  0.00           S  
HETATM    4  S2  UNL     1       0.734  -1.954   0.164  1.00  0.00           S  
HETATM    5  C2  UNL     1       1.083  -0.290   0.055  1.00  0.00           C  
HETATM    6 CL1  UNL     1       2.793   0.270   0.068  1.00  0.00          CL  
HETATM    7  C3  UNL     1       0.012   0.543  -0.039  1.00  0.00           C  
HETATM    8 CL2  UNL     1       0.254   2.335  -0.161  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4
CONECT    4    5
CONECT    5    6    7    7
CONECT    7    8
END
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SMILES for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

ClC1=C(Cl)C(=O)SS1
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INCHI for HMDB0033151 (4,5-Dichloro-3H-1,3-dithiol-2-one)

InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,5-dichloro-1,2-Dithia-4-cyclopenten-3-oneHMDB
4,5-dichloro-1,2-DithiacyclopentenoneHMDB
4,5-dichloro-1,2-Dithiol-2-oneHMDB
4,5-dichloro-1,2-Dithiol-3-oneHMDB, MeSH
4,5-dichloro-3-oxo-1,2-DithioleHMDB
4,5-dichloro-3H-1,2-Dithiol-3-oneHMDB
4,5-dichloro-3H-1,2-Dithiole-3-oneHMDB
dichloro-1,2-Dithiol-3-oneHMDB
DichlorodithioloneHMDB
Chemical FormulaC3Cl2OS2
Average Molecular Weight187.068
Monoisotopic Molecular Weight185.876761416
IUPAC Namedichloro-3H-1,2-dithiol-3-one
Traditional Namedichloro-1,2-dithiol-3-one
CAS Registry Number1192-52-5
SMILES
ClC1=C(Cl)C(=O)SS1
InChI Identifier
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
InChI KeyQGSRKGWCQSATCL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAryl halides
Sub ClassAryl chlorides
Direct ParentAryl chlorides
Alternative Parents
Substituents
  • 1,2-dithiole-3-one
  • Aryl chloride
  • Heteroaromatic compound
  • Vinylogous halide
  • Dithiole
  • 1,2-dithiole
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1390 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
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 IDFDB011156
KNApSAcK IDNot Available
Chemspider ID13847
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14503
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1833481
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.. .