1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine

C21H22ClNS — CID 6437959

IUPAC1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine
SMILESClc1ccc2c(c1)/C(=C/CCN1CCCCC1)c1ccccc1S2
InChIInChI=1S/C21H22ClNS/c22-16-10-11-21-19(15-16)17(18-7-2-3-9-20(18)24-21)8-6-14-23-12-4-1-5-13-23/h2-3,7-11,15H,1,4-6,12-14H2/b17-8+
InChIKeyUONFEYAYBJCNHL-CAOOACKPSA-N
MW355.93 g/mol
LogP6.11
Rot. Bonds3

About 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine

1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine (PubChem CID 6437959) has the molecular formula C21H22ClNS and a molecular weight of 355.93 g/mol. Its IUPAC name is 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine.

Molecular Properties

Compound Name1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine
PubChem CID6437959
Molecular FormulaC21H22ClNS
Molecular Weight355.93 g/mol
Exact Mass355.12
IUPAC Name1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine
SMILESClc1ccc2c(c1)/C(=C/CCN1CCCCC1)c1ccccc1S2
InChIInChI=1S/C21H22ClNS/c22-16-10-11-21-19(15-16)17(18-7-2-3-9-20(18)24-21)8-6-14-23-12-4-1-5-13-23/h2-3,7-11,15H,1,4-6,12-14H2/b17-8+
InChIKeyUONFEYAYBJCNHL-CAOOACKPSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.93
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Chlorprothixene
CID 667467
Zuclopenthixol
CID 5311507
Metixene
CID 4167
Pimethixene
CID 4822
Octoclothepine
CID 1238
Chlorprothixene Hydrochloride
CID 5282478
Clopenthixol
CID 12454
Zuclopenthixol Hydrochloride
CID 6433208
Chlorprothixene, (E)-
CID 667466
Metixene Hydrochloride
CID 64722
3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
CID 2729
trans-Clopenthixol
CID 5372683

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine?
The IUPAC name of 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine (CID 6437959) is 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine.
What is the SMILES notation for 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine?
The canonical SMILES for 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine is Clc1ccc2c(c1)/C(=C/CCN1CCCCC1)c1ccccc1S2.
What is the InChIKey of 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine?
The InChIKey is UONFEYAYBJCNHL-CAOOACKPSA-N. The full InChI is InChI=1S/C21H22ClNS/c22-16-10-11-21-19(15-16)17(18-7-2-3-9-20(18)24-21)8-6-14-23-12-4-1-5-13-23/h2-3,7-11,15H,1,4-6,12-14H2/b17-8+.
What are the key properties of 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine?
1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine has a molecular weight of 355.93 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine is sourced from PubChem (CID 6437959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).