Chemical Properties of Clothiapine (CAS 2058-52-8)

InChI

InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

InChI Key

KAAZGXDPUNNEFN-UHFFFAOYSA-N

Formula

C18H18ClN3S

SMILES

CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1

Molecular Weight¹

343.87

CAS

2058-52-8

Other Names

• Dibenzo[b,f][1,4]thiazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-
• 2-Chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)thiazepine
• 2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)(1,4)thiazepine
• Clotiapine
• Entumin
• Etumine
• HF 2159
• LW 2159
• S-805C
• Entumine

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-4.24		Relay (1.0) Calculated Property
logPoct/wat	4.130		Crippen Calculated Property
McVol	249.470	ml/mol	McGowan Calculated Property
Inp	[2683.00; 2710.00]
Inp	2683.00		NIST
Inp	2709.00		NIST
Inp	2705.00		NIST
Inp	2705.00		NIST
Inp	2710.00		NIST
Inp	2710.00		NIST
Inp	2683.00		NIST
Inp	2705.00		NIST
Tfus	422.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Clothiapine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.