Chemical Properties of Thiothixene (CAS 5591-45-7)

InChI

InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

InChI Key

GFBKORZTTCHDGY-UWVJOHFNSA-N

Formula

SMILES

CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1

Molecular Weight¹

443.62

CAS

5591-45-7

Other Names

9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-
P-4657-B
Cp-12,252-1
CP 12252-1
CP-12,252-1 base
N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thiaxanthene-2-sulfonamide
Navan
Navane
Navaron
Orbinamon
Thiothixine
Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-
Tiotixene
2-(Dimethylsulfamoyl)-(9-(4-methyl-1-piperazinyl)propylidene)thioxanthene
NSC-108165
N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulphonamide

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
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).
P_c : Critical Pressure (kPa).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.8152		Relay (1.0) Calculated Property
Δ_fG°	302.70	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-71.85	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	143.54	kJ/mol	Relay (1.0) Calculated Property
IE	7.52	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.44		Relay (1.0) Calculated Property
logP_oct/wat	3.471		Crippen Calculated Property
McVol	335.770	ml/mol	McGowan Calculated Property
P_c	1020.62	kPa	Relay (1.0-beta) Calculated Property
T_boil	814.76	K	Relay (1.0) Calculated Property
T_c	1082.23	K	Relay (1.0) Calculated Property
T_fus	462.34	K	Relay (1.0) Calculated Property
V_c	1.194	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Zuclopenthixol.

Clopenthixol M (N-oxide).

ethyl eburnamenine-14-carboxylate.

Glyceollin V, TMS.

Glyceollin III, TMS.

Hydroxy-N-methylcytisine.

Benazepril Me.

5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside.

Thymidine, 3'-O-acetyl, 5'-O-cyclotetramethylene-isopropylsilyl.

Normorphine TMS.

Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-.

Ergotamine.

Ergocristine.

Codeine-propionyl.

Ajmaline.

Find more compounds similar to Thiothixene.

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

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