1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine

C21H25NO2S — CID 12734171

IUPAC1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
SMILESCOc1ccc2c(c1)Oc1ccccc1C2SCCN1CCCCC1
InChIInChI=1S/C21H25NO2S/c1-23-16-9-10-18-20(15-16)24-19-8-4-3-7-17(19)21(18)25-14-13-22-11-5-2-6-12-22/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3
InChIKeyPQDNFVVQGHZJES-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.11
Rot. Bonds5

About 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine

1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine (PubChem CID 12734171) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
PubChem CID12734171
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
SMILESCOc1ccc2c(c1)Oc1ccccc1C2SCCN1CCCCC1
InChIInChI=1S/C21H25NO2S/c1-23-16-9-10-18-20(15-16)24-19-8-4-3-7-17(19)21(18)25-14-13-22-11-5-2-6-12-22/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3
InChIKeyPQDNFVVQGHZJES-UHFFFAOYSA-N
XLogP5.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
The IUPAC name of 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine (CID 12734171) is 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine is COc1ccc2c(c1)Oc1ccccc1C2SCCN1CCCCC1.
What is the InChIKey of 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
The InChIKey is PQDNFVVQGHZJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-23-16-9-10-18-20(15-16)24-19-8-4-3-7-17(19)21(18)25-14-13-22-11-5-2-6-12-22/h3-4,7-10,15,21H,2,5-6,11-14H2,1H3.
What are the key properties of 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine?
1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine has a molecular weight of 355.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine is sourced from PubChem (CID 12734171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).