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Showing metabocard for 1,4-Dithiane (HMDB0031474)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:33 UTC
Update Date2023-02-21 17:20:36 UTC
HMDB IDHMDB0031474
Secondary Accession Numbers
  • HMDB31474
Metabolite Identification
Common Name1,4-Dithiane
Description1,4-Dithiane, also known as p-dithiane or fema 3831, belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. A dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms. 1,4-Dithiane is possibly neutral. 1,4-Dithiane is a fishy, garlic, and onion tasting compound. 1,4-Dithiane has been detected, but not quantified, in garden tomato. This could make 1,4-dithiane a potential biomarker for the consumption of these foods.
Structure
Data?1677000036
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031474 (1,4-Dithiane)


  Mrv1652305261923522D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031474 (1,4-Dithiane)

HMDB0031474
     RDKit          3D
1,4-Dithiane
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.4091    0.9154    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.5940    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.3587   -0.8435 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.9289   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.5758   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.4462    0.6907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.3933   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.2456    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.8524   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.9394    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.3493   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.3006    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.8147   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.9321    0.2720 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
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0031474 (1,4-Dithiane)


  Mrv1652305261923522D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031474

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CSCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
LOZWAPSEEHRYPG-UHFFFAOYSA-N

> <FORMULA>
C4H8S2

> <MOLECULAR_WEIGHT>
120.236

> <EXACT_MASS>
120.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.722574271695601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dithiane

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0653674193333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.6582

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dithiane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031474 (1,4-Dithiane)

HMDB0031474
     RDKit          3D
1,4-Dithiane
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.4091    0.9154    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.5940    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.3587   -0.8435 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.9289   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.5758   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.4462    0.6907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.3933   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.2456    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.8524   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.9394    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.3493   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.3006    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.8147   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.9321    0.2720 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
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

PDB for HMDB0031474 (1,4-Dithiane)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3                                                       
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0031474 (1,4-Dithiane)

COMPND    HMDB0031474
HETATM    1  C1  UNL     1      -1.409   0.915   0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.504  -0.594   0.065  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.168  -1.359  -0.844  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.415  -0.929  -0.038  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.552   0.576  -0.137  1.00  0.00           C  
HETATM    6  S2  UNL     1       0.213   1.446   0.691  1.00  0.00           S  
HETATM    7  H1  UNL     1      -1.683   1.393  -0.828  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.177   1.246   0.867  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.467  -0.852  -0.396  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.453  -0.939   1.132  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.252  -1.349  -0.661  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.458  -1.301   0.996  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.465   0.815  -1.234  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.506   0.932   0.272  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5   11   12
CONECT    5    6   13   14
END
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SMILES for HMDB0031474 (1,4-Dithiane)

C1CSCCS1
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INCHI for HMDB0031474 (1,4-Dithiane)

InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-DithiacyclohexaneChEBI
1,4-DithianChEBI
Diethylene disulfideChEBI
p-DithianeChEBI
Para-dithianeChEBI
Tetrahydro-1,4-dithiinChEBI
Diethylene disulphideGenerator
FEMA 3831HMDB
P-DithaneHMDB
P-Dithiane, 8ciHMDB
tetrahydro-P-DithIInHMDB
Chemical FormulaC4H8S2
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
IUPAC Name1,4-dithiane
Traditional Name1,4-dithiane
CAS Registry Number505-29-3
SMILES
C1CSCCS1
InChI Identifier
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChI KeyLOZWAPSEEHRYPG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithianes
Sub ClassNot Available
Direct ParentDithianes
Alternative Parents
Substituents
  • 1,4-dithiane
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point112 - 113 °CNot Available
Boiling Point199.00 to 200.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3 mg/mL at 25 °CNot Available
LogP0.77Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP1.58ALOGPS
logP1.07ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.66 m³·mol⁻¹ChemAxon
Polarizability12.72 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
DarkChem[M+H]+120.84431661259
DarkChem[M-H]-114.31331661259
DeepCCS[M+H]+128.68530932474
DeepCCS[M-H]-126.68630932474
DeepCCS[M-2H]-162.16330932474
DeepCCS[M+Na]+136.57630932474
AllCCS[M+H]+120.232859911
AllCCS[M+H-H2O]+115.432859911
AllCCS[M+NH4]+124.732859911
AllCCS[M+Na]+126.032859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-DithianeC1CSCCS11600.2Standard polar33892256
1,4-DithianeC1CSCCS11034.5Standard non polar33892256
1,4-DithianeC1CSCCS11074.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiane GC-MS (Non-derivatized) - 70eV, Positivesplash10-024i-9300000000-afe762657ad82266011c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03ka-9300000000-0978d614df57b538ee562015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 10V, Positive-QTOFsplash10-00di-0900000000-0ce731fe6810007b4f152016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 20V, Positive-QTOFsplash10-00fr-9300000000-3fba6cbe60c31cf3bf462016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 40V, Positive-QTOFsplash10-076v-9000000000-4d1c0ee7aad402cf59a32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 10V, Negative-QTOFsplash10-052f-9000000000-c28865dfc1d0d9da73132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 20V, Negative-QTOFsplash10-0a4i-9000000000-43ad8e9531b71aa9c65a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 40V, Negative-QTOFsplash10-0a4i-9000000000-fec022fdefd7d660643f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 10V, Positive-QTOFsplash10-00di-2900000000-f6360d51a18a4c6afdc92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 20V, Positive-QTOFsplash10-08fu-9000000000-353e7a5581b54f0861ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 40V, Positive-QTOFsplash10-06r2-9000000000-d8564ac1eae58fba7fb82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 10V, Negative-QTOFsplash10-0bt9-9000000000-8404ed77f5c28c489a9e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 20V, Negative-QTOFsplash10-0a4i-9000000000-f76d7dda1401c82cc54e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiane 40V, Negative-QTOFsplash10-0bt9-9100000000-ea17998e365762b4dc1c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB008047
KNApSAcK IDNot Available
Chemspider ID10020
KEGG Compound IDC01871
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10452
PDB IDNot Available
ChEBI ID540
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107551
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.. .