Anethole trithione

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Anethole trithione are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Anethole trithione?

The molecule Anethole trithione presents a molecular formula of C10H8OS3 and its IUPAC name is 5-(4-methoxyphenyl)dithiole-3-thione.

Anethole trithione (AT) is a molecule with potential therapeutic properties. AT has been shown to inhibit the growth of cancer cells and to kill them outright. Additionally, AT has been shown to boost the immune system and to reduce inflammation..

3D structure

Cartesian coordinates

Geometry of Anethole trithione in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Anethole trithione KYLIZBIRMBGUOP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Anethole trithione

 

Molecule descriptors

 
IUPAC name5-(4-methoxyphenyl)dithiole-3-thione
InChI codeInChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
InChI KeyKYLIZBIRMBGUOP-UHFFFAOYSA-N
SMILESCOc1ccc(-c2cc(=S)ss2)cc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 3-(p-Methoxyphenyl)trithione
  • 3H-1,2-DITHIOLE-3-THIONE, 5-(p-METHOXYPHENYL)-
  • 3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-
  • 5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione
  • 5-(4-methoxyphenyl)-1,2-dithiole-3-thione
  • 5-(4-methoxyphenyl)dithiole-3-thione
  • 5-(p-Methoxyphenyl)-1,2-dithiocyclopenten-3-thione
  • 5-(p-Methoxyphenyl)-3H-1,2-dithiole-3-thione
  • 5-(p-methoxyphenyl)-1,2-dithiol-3(3h)-thione
  • 5-(p-methoxyphenyl)-1,2-dithiole-3-thione
  • 532-11-6
  • 532A116
  • A829446
  • AB01275477-01
  • ANETHOLTRITHION, Anethole-trithione (Anetholtrithion)
  • Anethol Trithione,(S)
  • Anethol trithion
  • Anetholdithiolthione
  • Anethole (trithione)
  • Anethole trithione
  • Anetholetrithione
  • Anetholtrithion (JAN)
  • BCP13800
  • BRN 0158393
  • Bilitherap
  • CCG-207967
  • CCRIS 6289
  • CIS-9,10-METHYLENEHEXADECANOICACID
  • CS-4781
  • D01584
  • DB13853
  • DSSTox_CID_26651
  • DSSTox_GSID_46651
  • DSSTox_RID_81795
  • FT-0602845
  • Felviten
  • GS-3613
  • HMS2089N08
  • HMS3715D09
  • HY-B1223
  • Halpen
  • Heporal
  • MFCD00129751
  • MLS004774038
  • Mucinol
  • NCGC00167471-01
  • NCGC00167471-02
  • OP-2113
  • OP2113
  • Q4761739
  • QUY32964DJ
  • SKF 1717
  • SMR001550561
  • SR-05000001483
  • SR-05000001483-1
  • SR-05000001483-2
  • SY046610
  • Sufralem
  • Sulfarlem
  • Sulfogal
  • Sulfralem
  • Tiopropen
  • Tiotrifar
  • Trithio
  • Trithio-(p-methoxyphenyl)propene
  • Trithioanethole
  • W-105762
  • anetholtrithion
  • s4744

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC949
  • CAS-532-11-6
  • UNII-QUY32964DJ
  • AKOS015920023
  • DTXSID9046651
  • CHEMBL178862
  • CHEBI:31221
  • Tox21_112475
  • Tox21_112475_1
  • EINECS 208-528-5
  • SCHEMBL225654

Physico-Chemical properties

IUPAC name5-(4-methoxyphenyl)dithiole-3-thione
Molecular formulaC10H8OS3
Molecular weight240.365
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity64.96
LogP4.2
Topological polar surface area97.8

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.