1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine

C21H25NOS — CID 12734165

IUPAC1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
SMILESCc1ccc2c(c1)C(SCCN1CCCCC1)c1ccccc1O2
InChIInChI=1S/C21H25NOS/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)24-14-13-22-11-5-2-6-12-22/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3
InChIKeyKEFYIKFDKAXRHH-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.41
Rot. Bonds4

About 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine

1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine (PubChem CID 12734165) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
PubChem CID12734165
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
SMILESCc1ccc2c(c1)C(SCCN1CCCCC1)c1ccccc1O2
InChIInChI=1S/C21H25NOS/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)24-14-13-22-11-5-2-6-12-22/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3
InChIKeyKEFYIKFDKAXRHH-UHFFFAOYSA-N
XLogP5.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
The IUPAC name of 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine (CID 12734165) is 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine is Cc1ccc2c(c1)C(SCCN1CCCCC1)c1ccccc1O2.
What is the InChIKey of 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
The InChIKey is KEFYIKFDKAXRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)24-14-13-22-11-5-2-6-12-22/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3.
What are the key properties of 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine has a molecular weight of 339.50 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine is sourced from PubChem (CID 12734165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).