ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride

C24H28ClNO2S — CID 67940564

IUPACethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride
SMILESCCOC(=O)CCCN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.Cl
InChIInChI=1S/C24H27NO2S.ClH/c1-2-27-23(26)12-7-15-25-16-13-18(14-17-25)24-19-8-3-5-10-21(19)28-22-11-6-4-9-20(22)24;/h3-6,8-11H,2,7,12-17H2,1H3;1H
InChIKeyPPDWDZTZUJIGBU-UHFFFAOYSA-N
MW430.01 g/mol
LogP5.81
Rot. Bonds5

About ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride

ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride (PubChem CID 67940564) has the molecular formula C24H28ClNO2S and a molecular weight of 430.01 g/mol. Its IUPAC name is ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride
PubChem CID67940564
Molecular FormulaC24H28ClNO2S
Molecular Weight430.01 g/mol
Exact Mass429.15
IUPAC Nameethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride
SMILESCCOC(=O)CCCN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.Cl
InChIInChI=1S/C24H27NO2S.ClH/c1-2-27-23(26)12-7-15-25-16-13-18(14-17-25)24-19-8-3-5-10-21(19)28-22-11-6-4-9-20(22)24;/h3-6,8-11H,2,7,12-17H2,1H3;1H
InChIKeyPPDWDZTZUJIGBU-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.01
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride?
The IUPAC name of ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride (CID 67940564) is ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride?
The canonical SMILES for ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride is CCOC(=O)CCCN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.Cl.
What is the InChIKey of ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride?
The InChIKey is PPDWDZTZUJIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S.ClH/c1-2-27-23(26)12-7-15-25-16-13-18(14-17-25)24-19-8-3-5-10-21(19)28-22-11-6-4-9-20(22)24;/h3-6,8-11H,2,7,12-17H2,1H3;1H.
What are the key properties of ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride?
ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-thioxanthen-9-ylidenepiperidin-1-yl)butanoate;hydrochloride is sourced from PubChem (CID 67940564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).