3-Chloro-1-(3,5-dichlorophenoxy)-9H-thioxanthen-9-one

ChemSpider ID: 14231551
Molecular Formula: C₁₉H₉Cl₃O₂S
Monoisotopic mass: 405.938873 Da
Systematic name

3-Chloro-1-(3,5-dichlorophenoxy)-9H-thioxanthen-9-one
SMILES and InChIs

SMILES:

Clc1cc(cc(Cl)c1)Oc4cc(Cl)cc3Sc2ccccc2C(=O)c34 Copied

Std. InChI:

InChI=1S/C19H9Cl3O2S/c20-10-5-11(21)7-13(6-10)24-15-8-12(22)9-17-18(15)19(23)14-3-1-2-4-16(14)25-17/h1-9H Copied

Std. InChIKey:

PMCWTUZMJAJSSN-UHFFFAOYSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	8.141	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.14	ACD/LogD (pH 7.4):	8.14
ACD/BCF (pH 5.5):	905500.40	ACD/BCF (pH 7.4):	905500.40
ACD/KOC (pH 5.5):	639013.50	ACD/KOC (pH 7.4):	639013.50
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	51.6 Å²
Index of Refraction:	1.695	Molar Refractivity:	103.217 cm³
Molar Volume:	268.486 cm³	Polarizability:	40.918 10^-24cm³
Surface Tension:	59.5419998168945 dyne/cm	Density:	1.519 g/cm³
Flash Point:	279.636 °C	Enthalpy of Vaporization:	81.601 kJ/mol
Boiling Point:	538.767 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	0.99
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.06
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	EGFr, epidermal growth factor receptor	1m17	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00

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3-Chloro-1-(3,5-dichlorophenoxy)-9H-thioxanthen-9-one

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Std. InChI:

Std. InChIKey:

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3-Chloro-1-(3,5-dichlorophenoxy)-9H-thioxanthen-9-one

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

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