4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine

C20H23NO2S — CID 12614467

IUPAC4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine
SMILESc1ccc2c(c1)CC(SCCN1CCOCC1)c1ccccc1O2
InChIInChI=1S/C20H23NO2S/c1-3-7-18-16(5-1)15-20(17-6-2-4-8-19(17)23-18)24-14-11-21-9-12-22-13-10-21/h1-8,20H,9-15H2
InChIKeyOOMGATXCWPOEHV-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.14
Rot. Bonds4

About 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine

4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine (PubChem CID 12614467) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine
PubChem CID12614467
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine
SMILESc1ccc2c(c1)CC(SCCN1CCOCC1)c1ccccc1O2
InChIInChI=1S/C20H23NO2S/c1-3-7-18-16(5-1)15-20(17-6-2-4-8-19(17)23-18)24-14-11-21-9-12-22-13-10-21/h1-8,20H,9-15H2
InChIKeyOOMGATXCWPOEHV-UHFFFAOYSA-N
XLogP4.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine?
The IUPAC name of 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine (CID 12614467) is 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine?
The canonical SMILES for 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine is c1ccc2c(c1)CC(SCCN1CCOCC1)c1ccccc1O2.
What is the InChIKey of 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine?
The InChIKey is OOMGATXCWPOEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-3-7-18-16(5-1)15-20(17-6-2-4-8-19(17)23-18)24-14-11-21-9-12-22-13-10-21/h1-8,20H,9-15H2.
What are the key properties of 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine?
4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine has a molecular weight of 341.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine is sourced from PubChem (CID 12614467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).