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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 17:44:45 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031671

Secondary Accession Numbers

HMDB31671

Metabolite Identification

Common Name

2,4,6-Trimethyl-1,3,5-trithiane

Description

2,4,6-Trimethyl-1,3,5-trithiane, also known as thioacetaldehyde or 1,3,5-trithiane, 2,4,6-trimethyl, #1, belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. Based on a literature review very few articles have been published on 2,4,6-Trimethyl-1,3,5-trithiane.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane	HMDB
1,3,5-Trimethyl-2,4,6-trithiane	HMDB
1,3,5-Trimethyl-S-trithiane	HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #1	HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #2	HMDB
2,4,6-Trimethyl-S-trithiane	HMDB
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)	HMDB
2E, 4E,6E-Trimethyl-1,3,5-trithiane	HMDB
2E,4E,6E-Trimethyl-1,3,5-trithiane	HMDB
Thioacetaldehyde	HMDB
Thioacetaldehyde cyclic trimer	HMDB
Thioacetaldehyde trimer	HMDB
Trithioacetaldehyde	HMDB

Chemical Formula

C₆H₁₂S₃

Average Molecular Weight

180.354

Monoisotopic Molecular Weight

180.010112454

IUPAC Name

2,4,6-trimethyl-1,3,5-trithiane

Traditional Name

thioacetaldehyde

CAS Registry Number

2765-04-0

SMILES

CC1SC(C)SC(C)S1

InChI Identifier

InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChI Key

XQVYLDFSPBXACS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trithianes

Sub Class

Not Available

Direct Parent

Trithianes

Alternative Parents

Substituents

Trithiane
Thioacetal
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031671)
Cell membrane (HMDB: HMDB0031671)

Source

Endogenous

Endogenous (HMDB: HMDB0031671)

Exogenous

Food

Food (HMDB: HMDB0031671)

Exogenous (HMDB: HMDB0031671)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	101 °C	Not Available
Boiling Point	246.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.546 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.39	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.74 m³·mol⁻¹	ChemAxon
Polarizability	19.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.202	31661259
DarkChem	[M-H]-	131.211	31661259
DeepCCS	[M+H]+	148.571	30932474
DeepCCS	[M-H]-	145.58	30932474
DeepCCS	[M-2H]-	182.421	30932474
DeepCCS	[M+Na]+	157.816	30932474
AllCCS	[M+H]+	128.4	32859911
AllCCS	[M+H-H2O]+	124.5	32859911
AllCCS	[M+NH4]+	131.9	32859911
AllCCS	[M+Na]+	133.0	32859911
AllCCS	[M-H]-	132.2	32859911
AllCCS	[M+Na-2H]-	134.4	32859911
AllCCS	[M+HCOO]-	136.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.68 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5164 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	309.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	874.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	326.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	39.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	307.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	246.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	476.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	635.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	250.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	654.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	451.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	503.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	322.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trimethyl-1,3,5-trithiane	CC1SC(C)SC(C)S1	1860.7	Standard polar	33892256
2,4,6-Trimethyl-1,3,5-trithiane	CC1SC(C)SC(C)S1	1304.5	Standard non polar	33892256
2,4,6-Trimethyl-1,3,5-trithiane	CC1SC(C)SC(C)S1	1353.6	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 - 2,4,6-Trimethyl-1,3,5-trithiane GC-MS (Non-derivatized) - 70eV, Positive	splash10-06v0-9800000000-d31551556b93634e61f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 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 - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Positive-QTOF	splash10-001i-0900000000-fb74d79da7fd047211db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Positive-QTOF	splash10-01p9-9200000000-3f01efed56d1760d2299	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Positive-QTOF	splash10-0006-9100000000-91412bef64559a1a91ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Negative-QTOF	splash10-0gb9-2900000000-b3af98b622e48cc514aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Negative-QTOF	splash10-0a4i-9100000000-62e5d349c3ea1f73dea5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Negative-QTOF	splash10-0a4i-9000000000-b566db3687515f5bb73c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Negative-QTOF	splash10-004i-1900000000-6cc262b30f73944f4f68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Negative-QTOF	splash10-052f-9000000000-2b43af85469b52dd0239	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Negative-QTOF	splash10-0a4i-9000000000-0f1c40ce2dfc1b8dbc90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 10V, Positive-QTOF	splash10-001i-1900000000-6a3fc6b1d95c2af14965	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 20V, Positive-QTOF	splash10-0uec-5900000000-dbdf83628211ae483604	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-trithiane 40V, Positive-QTOF	splash10-08fr-9000000000-be75ba92beefd61e0e99	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008331

KNApSAcK ID

Not Available

Chemspider ID

16728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17696

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1583961

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 2,4,6-Trimethyl-1,3,5-trithiane (HMDB0031671)

MOL for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

3D MOL for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

3D SDF for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

3D-SDF for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

PDB for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

3D PDB for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

SMILES for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

INCHI for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

Structure for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

3D Structure for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra