ContaminantDB: 1,2,3-Trithiane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:18:53 UTC

Update Date

2016-11-09 01:20:58 UTC

Accession Number

CHEM033628

Identification

Common Name

1,2,3-Trithiane

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Trithiacyclohexane	ChEBI
1,2,3-Trithian	ChEBI
N-Trithiane, 8ci	HMDB

Chemical Formula

C₃H₆S₃

Average Molecular Mass

138.275 g/mol

Monoisotopic Mass

137.963 g/mol

CAS Registry Number

3325-33-5

IUPAC Name

1,2,3-trithiane

Traditional Name

1,2,3-trithiane

SMILES

C1CSSSC1

InChI Identifier

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

InChI Key

BVOMRRWJQOJMPA-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
Organic trisulfide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trithiane (CHEBI:39194 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.21 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.78	ChemAxon
logS	-2.1	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	35.74 m³·mol⁻¹	ChemAxon
Polarizability	13.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9300000000-19fe8a479208b854c87e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-358ae177078fb17accec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fu-9100000000-202d6ac772a3d9b018b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9100000000-d8e3cafe944b0cba5b54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-9700000000-e68ebdb971142fe9a7f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-521469b20a99dce12389	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-aab6ab19760bc5dd70ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-b2acdb1b7fceb72b0657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-9800000000-a333429d5930d9f8e390	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-8900000000-676068713511919c5a11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-647654a04a1b7eb294f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0h73-9400000000-0d7bd3251aeecd659913	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-208cc109b7b942ec41a1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040452

FooDB ID

FDB020205

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058084

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

109801

ChEBI ID

39194

PubChem Compound ID

123186

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

1,2,3-Trithiane (CHEM033628)

Structure for CHEM033628: 1,2,3-Trithiane