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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:25:22 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033670

Secondary Accession Numbers

HMDB33670

Metabolite Identification

Common Name

1,4-Dithiane-2,5-diol

Description

1,4-Dithiane-2,5-diol 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. 1,4-Dithiane-2,5-diol is a bread, broth, and egg tasting compound. Based on a literature review very few articles have been published on 1,4-Dithiane-2,5-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,5-Dihydroxy-1,4-dithiane	HMDB
2,5-Dimethyl-1,4-dithiane	HMDB
Dithian	HMDB
FEMA 3826	HMDB
Mercaptoacetaldehyde dimer	HMDB
P-Dithiane-2,5-diol	HMDB

Chemical Formula

C₄H₈O₂S₂

Average Molecular Weight

152.235

Monoisotopic Molecular Weight

151.99657088

IUPAC Name

1,4-dithiane-2,5-diol

Traditional Name

1,4-dithiane-2,5-diol

CAS Registry Number

40018-26-6

SMILES

OC1CSC(O)CS1

InChI Identifier

InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2

InChI Key

YUIOPHXTILULQC-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithianes

Sub Class

Not Available

Direct Parent

Dithianes

Alternative Parents

Substituents

1,4-dithiane
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0033670)
Cytoplasm (HMDB: HMDB0033670)

Source

Exogenous

Exogenous (HMDB: HMDB0033670)

Food

Food (HMDB: HMDB0033670)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033670)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	360.87 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	0.020 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	79.1 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-0.38	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.01 m³·mol⁻¹	ChemAxon
Polarizability	14.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.81	31661259
DarkChem	[M-H]-	124.304	31661259
DeepCCS	[M+H]+	132.419	30932474
DeepCCS	[M-H]-	130.41	30932474
DeepCCS	[M-2H]-	165.898	30932474
DeepCCS	[M+Na]+	140.295	30932474
AllCCS	[M+H]+	129.9	32859911
AllCCS	[M+H-H2O]+	125.4	32859911
AllCCS	[M+NH4]+	134.0	32859911
AllCCS	[M+Na]+	135.2	32859911
AllCCS	[M-H]-	131.8	32859911
AllCCS	[M+Na-2H]-	134.5	32859911
AllCCS	[M+HCOO]-	137.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Dithiane-2,5-diol	OC1CSC(O)CS1	2710.4	Standard polar	33892256
1,4-Dithiane-2,5-diol	OC1CSC(O)CS1	1370.0	Standard non polar	33892256
1,4-Dithiane-2,5-diol	OC1CSC(O)CS1	1308.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Dithiane-2,5-diol,1TMS,isomer #1	C[Si](C)(C)OC1CSC(O)CS1	1488.3	Semi standard non polar	33892256
1,4-Dithiane-2,5-diol,2TMS,isomer #1	C[Si](C)(C)OC1CSC(O[Si](C)(C)C)CS1	1563.4	Semi standard non polar	33892256
1,4-Dithiane-2,5-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CSC(O)CS1	1743.4	Semi standard non polar	33892256
1,4-Dithiane-2,5-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CSC(O[Si](C)(C)C(C)(C)C)CS1	2012.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dithiane-2,5-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9200000000-c435c53fffee5e9e2482	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dithiane-2,5-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00ea-9520000000-156db8969364dd281051	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dithiane-2,5-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Positive-QTOF	splash10-0udi-1900000000-1513036d1bff8935e0cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Positive-QTOF	splash10-00di-3900000000-01c1df35c109b98b5981	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Positive-QTOF	splash10-03fr-9100000000-4ff4ca522edabb33c8d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Negative-QTOF	splash10-0udi-3900000000-d999be7b1b6d7caf39e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Negative-QTOF	splash10-00fu-9000000000-67abc03077b0a118eeb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Negative-QTOF	splash10-00di-9000000000-f7addb7d24d18fa1ecf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Positive-QTOF	splash10-0f89-0900000000-a5cec996c9d1c21b2e47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Positive-QTOF	splash10-06ur-7900000000-b30ed748c9764c2f1b3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Positive-QTOF	splash10-0007-9100000000-47c5992fbc6e2f0a0d6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 10V, Negative-QTOF	splash10-0uk9-3900000000-776ceea564141234e503	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 20V, Negative-QTOF	splash10-0596-9400000000-1b4703fc1660a4500226	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiane-2,5-diol 40V, Negative-QTOF	splash10-05fs-9300000000-e83f5165556e4ea7b885	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011773

KNApSAcK ID

Not Available

Chemspider ID

88793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98330

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1107381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,4-Dithiane-2,5-diol (HMDB0033670)

MOL for HMDB0033670 (1,4-Dithiane-2,5-diol)

3D MOL for HMDB0033670 (1,4-Dithiane-2,5-diol)

3D SDF for HMDB0033670 (1,4-Dithiane-2,5-diol)

3D-SDF for HMDB0033670 (1,4-Dithiane-2,5-diol)

PDB for HMDB0033670 (1,4-Dithiane-2,5-diol)

3D PDB for HMDB0033670 (1,4-Dithiane-2,5-diol)

SMILES for HMDB0033670 (1,4-Dithiane-2,5-diol)

INCHI for HMDB0033670 (1,4-Dithiane-2,5-diol)

Structure for HMDB0033670 (1,4-Dithiane-2,5-diol)

3D Structure for HMDB0033670 (1,4-Dithiane-2,5-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra