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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 21:43:56 UTC

Update Date

2023-02-21 17:25:24 UTC

HMDB ID

HMDB0036573

Secondary Accession Numbers

HMDB36573

Metabolite Identification

Common Name

1,3,5-Trithiane

Description

1,3,5-Trithiane, also known as sym-trithian or thioform, 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 a significant number of articles have been published on 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
1,3,5-Trithiacyclohexane	ChEBI
1,3,5-Trithian	ChEBI
S-Trithiane	ChEBI
Sym-trithian	ChEBI
Sym-trithiane	ChEBI
Thioform	ChEBI
Trimethylene trisulfide	ChEBI
Trithioformaldehyde	ChEBI
Trimethylene trisulphide	Generator
Formaldehyde, thio-, trimer	HMDB
S-Trithiane, 8ci	HMDB
SYM.-trithiane	HMDB
Thioformaldehyde trimer	HMDB
Trimethylentrisulfid	HMDB
Tris(methylene sulfide)	HMDB

Chemical Formula

C₃H₆S₃

Average Molecular Weight

138.275

Monoisotopic Molecular Weight

137.963162262

IUPAC Name

1,3,5-trithiane

Traditional Name

1,3,5-trithiane

CAS Registry Number

291-21-4

SMILES

C1SCSCS1

InChI Identifier

InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2

InChI Key

LORRLQMLLQLPSJ-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

trithiane (CHEBI:39196 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036573)
Cytoplasm (HMDB: HMDB0036573)

Source

Exogenous

Exogenous (HMDB: HMDB0036573)

Food

Food (HMDB: HMDB0036573)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036573)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 °C	Not Available
Boiling Point	230.00 to 231.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	302.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.939 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.28 g/L	ALOGPS
logP	0.92	ALOGPS
logP	1.78	ChemAxon
logS	-2	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	36.35 m³·mol⁻¹	ChemAxon
Polarizability	13.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	124.84	31661259
DarkChem	[M-H]-	117.356	31661259
DeepCCS	[M+H]+	128.719	30932474
DeepCCS	[M-H]-	126.766	30932474
DeepCCS	[M-2H]-	162.253	30932474
DeepCCS	[M+Na]+	136.699	30932474
AllCCS	[M+H]+	123.2	32859911
AllCCS	[M+H-H2O]+	118.7	32859911
AllCCS	[M+NH4]+	127.4	32859911
AllCCS	[M+Na]+	128.7	32859911
AllCCS	[M-H]-	129.7	32859911
AllCCS	[M+Na-2H]-	133.5	32859911
AllCCS	[M+HCOO]-	137.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5-Trithiane	C1SCSCS1	1587.0	Standard polar	33892256
1,3,5-Trithiane	C1SCSCS1	1229.8	Standard non polar	33892256
1,3,5-Trithiane	C1SCSCS1	1258.8	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 - 1,3,5-Trithiane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9400000000-f2eab44f6523328951fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - 1,3,5-Trithiane 10V, Positive-QTOF	splash10-000i-0900000000-ba9493199e4565388b80	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Positive-QTOF	splash10-0007-9200000000-86eafa376aeec5b9adab	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Positive-QTOF	splash10-00ba-9300000000-dd7c8270166efd2cc33a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 10V, Negative-QTOF	splash10-0006-9100000000-a3ea51b25fbf72164a58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Negative-QTOF	splash10-0006-9000000000-50f6ab771e9126981b9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Negative-QTOF	splash10-0006-9000000000-4deae76ad8b4eabdb4e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 10V, Negative-QTOF	splash10-000i-0900000000-4cc1a02856beb202c84a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Negative-QTOF	splash10-004i-9400000000-25ab92cb94abde967d98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Negative-QTOF	splash10-000i-2900000000-7b2a5acb0bbfa02e057a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 10V, Positive-QTOF	splash10-000i-2900000000-7ec6d4b7fe816a5a2c2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 20V, Positive-QTOF	splash10-004i-9100000000-7b82b8972ecb7963a0b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Trithiane 40V, Positive-QTOF	splash10-01r5-9000000000-75d6af4b72b970a12510	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB015481

KNApSAcK ID

Not Available

Chemspider ID

8907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,3,5-Trithiane

METLIN ID

Not Available

PubChem Compound

9264

PDB ID

Not Available

ChEBI ID

39196

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1146521

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 1,3,5-Trithiane (HMDB0036573)

MOL for HMDB0036573 (1,3,5-Trithiane)

3D MOL for HMDB0036573 (1,3,5-Trithiane)

3D SDF for HMDB0036573 (1,3,5-Trithiane)

3D-SDF for HMDB0036573 (1,3,5-Trithiane)

PDB for HMDB0036573 (1,3,5-Trithiane)

3D PDB for HMDB0036573 (1,3,5-Trithiane)

SMILES for HMDB0036573 (1,3,5-Trithiane)

INCHI for HMDB0036573 (1,3,5-Trithiane)

Structure for HMDB0036573 (1,3,5-Trithiane)

3D Structure for HMDB0036573 (1,3,5-Trithiane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra