2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate

C21H18Cl3NO2S — CID 139710153

IUPAC2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H18Cl3NO2S/c22-21(23,24)13-27-20(26)25-11-9-14(10-12-25)19-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)19/h1-8H,9-13H2
InChIKeyZHMPHAQHGSOPCW-UHFFFAOYSA-N
MW454.81 g/mol
LogP6.56
Rot. Bonds1

About 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate

2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate (PubChem CID 139710153) has the molecular formula C21H18Cl3NO2S and a molecular weight of 454.81 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
PubChem CID139710153
Molecular FormulaC21H18Cl3NO2S
Molecular Weight454.81 g/mol
Exact Mass453.01
IUPAC Name2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H18Cl3NO2S/c22-21(23,24)13-27-20(26)25-11-9-14(10-12-25)19-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)19/h1-8H,9-13H2
InChIKeyZHMPHAQHGSOPCW-UHFFFAOYSA-N
XLogP6.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trichloroethyl 4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine-1-carboxylate
CID 20555932
Ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
CID 10736668
ethyl N-[2-(4-thioxanthen-9-ylidenepiperidin-1-yl)ethyl]carbamate
CID 10287434
Ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate
CID 11632309
Tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
CID 22463947
Ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
CID 22464008
Ethyl 10'-oxospiro[piperidine-4,9'-thioxanthene]-1-carboxylate
CID 22464011
Ethyl 4-(2-(4-tolylsulfanyl)phenyl)-piperidin-1-carboxylate
CID 45258309
Ethyl 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 67144860
Ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride
CID 67940564
Tert-butyl 4-(2-phenylsulfanylphenyl)piperidine-1-carboxylate
CID 70884227
2,2,2-Trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate
CID 139710180

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate (CID 139710153) is 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CCC(=C2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
The InChIKey is ZHMPHAQHGSOPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO2S/c22-21(23,24)13-27-20(26)25-11-9-14(10-12-25)19-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)19/h1-8H,9-13H2.
What are the key properties of 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate has a molecular weight of 454.81 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate is sourced from PubChem (CID 139710153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).