2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride

C22H26Cl4N2OS — CID 3047989

IUPAC2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H24Cl2N2OS.2ClH/c23-16-3-5-21-19(14-16)18(20-15-17(24)4-6-22(20)28-21)2-1-7-25-8-10-26(11-9-25)12-13-27;;/h2-6,14-15,27H,1,7-13H2;2*1H
InChIKeyQIFHNTOKFMLIEO-UHFFFAOYSA-N
MW508.34 g/mol
LogP5.73
Rot. Bonds5

About 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 3047989) has the molecular formula C22H26Cl4N2OS and a molecular weight of 508.34 g/mol. Its IUPAC name is 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID3047989
Molecular FormulaC22H26Cl4N2OS
Molecular Weight508.34 g/mol
Exact Mass506.05
IUPAC Name2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H24Cl2N2OS.2ClH/c23-16-3-5-21-19(14-16)18(20-15-17(24)4-6-22(20)28-21)2-1-7-25-8-10-26(11-9-25)12-13-27;;/h2-6,14-15,27H,1,7-13H2;2*1H
InChIKeyQIFHNTOKFMLIEO-UHFFFAOYSA-N
XLogP5.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zuclopenthixol
CID 5311507
Zuclopenthixol Acetate
CID 6436640
Clopenthixol
CID 12454
Zuclopenthixol Hydrochloride
CID 6433208
trans-Clopenthixol
CID 5372683
Xanthiol
CID 28361
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
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
Clopenthixol dihydrochloride
CID 12453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride (CID 3047989) is 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride is Cl.Cl.OCCN1CCN(CCC=C2c3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is QIFHNTOKFMLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2OS.2ClH/c23-16-3-5-21-19(14-16)18(20-15-17(24)4-6-22(20)28-21)2-1-7-25-8-10-26(11-9-25)12-13-27;;/h2-6,14-15,27H,1,7-13H2;2*1H.
What are the key properties of 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 508.34 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,7-dichlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 3047989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).