2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol

C22H25ClN2OS — CID 12454

💊View drug profile → clopenthixol
IUPAC2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
InChIKeyWFPIAZLQTJBIFN-UHFFFAOYSA-N
MW400.98 g/mol
LogP4.24
Rot. Bonds5

About 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol

2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol (PubChem CID 12454) has the molecular formula C22H25ClN2OS and a molecular weight of 400.98 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
PubChem CID12454
Molecular FormulaC22H25ClN2OS
Molecular Weight400.98 g/mol
Exact Mass400.14
IUPAC Name2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
InChIKeyWFPIAZLQTJBIFN-UHFFFAOYSA-N
XLogP4.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Analyze 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol with MolForge

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Related Compounds

Zuclopenthixol
CID 5311507
Zuclopenthixol Hydrochloride
CID 6433208
Zuclopenthixol Acetate
CID 6436640
trans-Clopenthixol
CID 5372683
1-Piperazineethanol, 4-((3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl)-, hydrochloride (1:2)
CID 25102584
Clopenthixol dihydrochloride, trans
CID 6446379
Xanthiol hydrochloride
CID 28360
Xanthiol
CID 28361
4-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 151604
1-[4-[2-[Bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
CID 134147133
Thioxanthene, 2-chloro-9-(3-(1-azacyclohexyl)propylidene)-, (E)-
CID 6437959
Piperidine, 4-(2-chloro-9H-thioxanthen-9-ylidene)-1-methyl-
CID 199289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol (CID 12454) is 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol?
The InChIKey is WFPIAZLQTJBIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2.
What are the key properties of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol?
2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol has a molecular weight of 400.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 12454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).