1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride

C20H24ClNOS — CID 12734160

IUPAC1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)Oc1ccccc1C2SCCN1CCCCC1
InChIInChI=1S/C20H23NOS.ClH/c1-6-12-21(13-7-1)14-15-23-20-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)20;/h2-5,8-11,20H,1,6-7,12-15H2;1H
InChIKeyGRLDHZVAMSQOQG-UHFFFAOYSA-N
MW361.94 g/mol
LogP5.52
Rot. Bonds4

About 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride

1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride (PubChem CID 12734160) has the molecular formula C20H24ClNOS and a molecular weight of 361.94 g/mol. Its IUPAC name is 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride
PubChem CID12734160
Molecular FormulaC20H24ClNOS
Molecular Weight361.94 g/mol
Exact Mass361.13
IUPAC Name1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)Oc1ccccc1C2SCCN1CCCCC1
InChIInChI=1S/C20H23NOS.ClH/c1-6-12-21(13-7-1)14-15-23-20-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)20;/h2-5,8-11,20H,1,6-7,12-15H2;1H
InChIKeyGRLDHZVAMSQOQG-UHFFFAOYSA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.94
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride (CID 12734160) is 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride is Cl.c1ccc2c(c1)Oc1ccccc1C2SCCN1CCCCC1.
What is the InChIKey of 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride?
The InChIKey is GRLDHZVAMSQOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS.ClH/c1-6-12-21(13-7-1)14-15-23-20-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)20;/h2-5,8-11,20H,1,6-7,12-15H2;1H.
What are the key properties of 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride?
1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride has a molecular weight of 361.94 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9H-xanthen-9-ylsulfanyl)ethyl]piperidine;hydrochloride is sourced from PubChem (CID 12734160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).