Home Cart Sign in  
Chemical Structure| 205-43-6 Chemical Structure| 205-43-6

Structure of 205-43-6

Chemical Structure| 205-43-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

DE Stock

US Stock

Asia Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Product Citations

Nauth, Stephanie Devi ;

Abstract: As awareness grows about compounds harmful to human health, the need for sensitive detection methods at low concentration levels becomes increasingly critical. Chromatography is a powerful analytical technique that enables the separation of complex mixtures, allowing for the simultaneous analysis of multiple analytes—even at trace levels. This dissertation applies chromatography in two distinct contexts: (1) Investigating the sorption of polycyclic aromatic sulfur heterocycles (PASHs) onto nylon microplastics; and (2) Detecting illegal dyes in various food matrices. Microplastics have emerged as significant vectors for transporting pollutants into aquatic ecosystems. Due to their hydrophobic nature, many organic pollutants readily sorb onto microplastics in these environments. Among these pollutants, PASHs are particularly concerning due to their carcinogenic and mutagenic properties. These compounds have been detected in environmental water sources at concentrations as low as 40–60 pg/mL. This study demonstrates that solid-phase extraction (SPE) followed by high-performance liquid chromatography with fluorescence detection (HPLC-FLD) can effectively detect PASHs at these low concentrations. The sorption behavior of three selected PASHs onto nylon microplastic pellets was examined, revealing that all three compounds sorbed onto the pellets and followed pseudo-second-order kinetics. Like PASHs, synthetic dyes pose health risks to consumers, including children. The U.S. Food and Drug Administration (FDA) regulates approved color additives under the Federal Food, Drug, and Cosmetic Act. However, illegal dyes—often more harmful than their legal counterparts—are still found in food products. Due to the diversity of dye structures and food matrices, different dye classes often require distinct separation and detection strategies, complicating the analysis and extending processing times. In this work, we developed a method using ultra-performance liquid chromatography coupled with tandem mass spectrometry (UPLC-MS/MS) to simultaneously analyze four dye classes. A single extraction method was applied across various food samples to determine the presence of any targeted illegal dyes.

Purchased from AmBeed:

Alternative Products

Product Details of [ 205-43-6 ]

CAS No. :205-43-6
Formula : C16H10S
M.W : 234.32
SMILES Code : C12=CC=CC=C1C3=C4C=CC=CC4=CC=C3S2
MDL No. :MFCD00215942
InChI Key :XZUMOEVHCZXMTR-UHFFFAOYSA-N
Pubchem ID :9151

Safety of [ 205-43-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 205-43-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 17
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 76.84
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

28.24 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.77
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

5.19
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

5.21
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

4.75
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

5.73
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.73

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.3
Solubility 0.00117 mg/ml ; 0.00000498 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-5.53
Solubility 0.000692 mg/ml ; 0.00000295 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-6.7
Solubility 0.0000468 mg/ml ; 0.0000002 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.04 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

1.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.98
 

Historical Records

Categories

Related Parent Nucleus of
[ 205-43-6 ]

Other Aromatic Heterocycles

Chemical Structure| 35813-68-4

A224918 [35813-68-4]

Naphtho[1,2-b]thiophen-2-ylmethanol

Similarity: 0.80

Chemical Structure| 1013-23-6

A205475 [1013-23-6]

Dibenzo[b,d]thiophene 5-oxide

Similarity: 0.79

Chemical Structure| 248-70-4

A259960 [248-70-4]

Benzo[b]benzo[4,5]thieno[2,3-d]thiophene

Similarity: 0.78

Chemical Structure| 83834-10-0

A607034 [83834-10-0]

3,7-Dibromodibenzo[b,d]thiophene

Similarity: 0.77

Chemical Structure| 1531-77-7

A265211 [1531-77-7]

6,11-Dihydrodibenzo[b,e]thiepin-11-one

Similarity: 0.75