AFCDB: trans-3,5-Diethyl-1,2,4,-trithiolane (FDB007924)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:50 UTC

Update date

2019-11-26 03:01:53 UTC

Primary ID

FDB007924

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

trans-3,5-Diethyl-1,2,4,-trithiolane

Description

(3R,5R)-3,5-diethyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. Based on a literature review very few articles have been published on (3R,5R)-3,5-diethyl-1,2,4-trithiolane.

CAS Number

38348-26-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.3	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.71 m³·mol⁻¹	ChemAxon
Polarizability	19.41 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

Chemical Formula

C6H12S3

IUPAC name

(3R,5R)-3,5-diethyl-1,2,4-trithiolane

InChI Identifier

InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1

InChI Key

WQXXXHMEBYGSBG-PHDIDXHHSA-N

Isomeric SMILES

CC[C@H]1SS[C@H](CC)S1

Average Molecular Weight

180.354

Monoisotopic Molecular Weight

180.010112454

Classification

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trithiolanes

Sub Class

Not Available

Direct Parent

Trithiolanes

Alternative Parents

Substituents

Trithiolane
Organic disulfide
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3900000000-2bd08d6cb0c14cf493dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017l-7900000000-60c65f01b665b28b4291	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-fd93dcb302fdace2bd40	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-6900000000-7534e4795260b0aae531	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-7900000000-59af39d2ebf785dd6df5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9200000000-c05dd4c91bd8d04c8e28	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-3bdaf70e2edc7bd50f26	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-faef12edbde19400c6c9	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-9100000000-8ce79f47b73d7f04ad76	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-262a3ee501270a7f7d82	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-6900000000-c9d06b2ea94fbecd00c2	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9300000000-4de061a09277ec8d44e3	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

TRANS-3,5-DIETHYL-1,2,4,-TRITHIOLANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

trans-3,5-Diethyl-1,2,4,-trithiolane (FDB007924)

Structure for FDB007924 (trans-3,5-Diethyl-1,2,4,-trithiolane)