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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
Data?1677000188
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

$$$$
Download

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
PropertyValueSource
Water Solubility1.99 g/LALOGPS
logP2.22ALOGPS
logP2.96ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.91 m³·mol⁻¹ChemAxon
Polarizability14.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.19130932474
DeepCCS[M-H]-130.99230932474
DeepCCS[M-2H]-167.04930932474
DeepCCS[M+Na]+141.95330932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-123.932859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-129.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dichloro-3H-1,3-dithiol-2-oneClC1=C(Cl)C(=O)SS12108.0Standard polar33892256
4,5-Dichloro-3H-1,3-dithiol-2-oneClC1=C(Cl)C(=O)SS11342.7Standard non polar33892256
4,5-Dichloro-3H-1,3-dithiol-2-oneClC1=C(Cl)C(=O)SS11347.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-982a924c03859d0e68852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 10V, Positive-QTOFsplash10-000i-0900000000-f69d81a643f98cb33b772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 20V, Positive-QTOFsplash10-000i-0900000000-f69d81a643f98cb33b772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 40V, Positive-QTOFsplash10-000i-0900000000-f69d81a643f98cb33b772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 10V, Negative-QTOFsplash10-001i-0900000000-aa9612aa1e7cce874b782016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 20V, Negative-QTOFsplash10-001i-0900000000-aa9612aa1e7cce874b782016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 40V, Negative-QTOFsplash10-001i-0900000000-aa9612aa1e7cce874b782016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 10V, Positive-QTOFsplash10-000i-0900000000-8765fbba636c0507f9442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 20V, Positive-QTOFsplash10-000i-0900000000-8765fbba636c0507f9442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dichloro-3H-1,3-dithiol-2-one 40V, Positive-QTOFsplash10-03dr-7900000000-ea182e329020e6a2639e2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .