ChemFOnt: Showing chemical card for (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane (CFc000282731)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:21 UTC

Chemfont ID

CFc000282731

Molecule Identification

Common Name

(+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane

Definition

(+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane is a member of the class of compounds known as trithiolanes. Trithiolanes are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane is a sulfurous tasting compound found in chives and soft-necked garlic, which makes (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂S₃

Average Molecular Weight

180.354

Monoisotopic Molecular Weight

180.010112454

IUPAC Name

3,5-diethyl-1,2,4-trithiolane

Traditional Name

3,5-diethyl-1,2,4-trithiolane

CAS Registry Number

54644-28-9

SMILES

CCC1SSC(CC)S1

InChI Identifier

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

InChI Key

WQXXXHMEBYGSBG-UHFFFAOYSA-N

Chemical Taxonomy

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

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Sulfurous

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303215)

Food

Herb and spice

Herb

Chives (FooDB: FOOD00009)
Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

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	19.7 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

External Links

HMDB ID

HMDB0303215

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009282

KNApSAcK ID

C00055672

Chemspider ID

454351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520895

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane (CFc000282731)

MOL for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

3D MOL for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

3D SDF for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

3D-SDF for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

PDB for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

3D PDB for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

SMILES for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

INCHI for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

Structure for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

3D Structure for CFc000282731 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)