4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine

C13H20N2O2S — CID 166447486

IUPAC4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine
SMILESC=COCCn1c(SC)ccc1N1CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-3-16-11-8-15-12(4-5-13(15)18-2)14-6-9-17-10-7-14/h3-5H,1,6-11H2,2H3
InChIKeyABAXIVZAQLFBQW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.21
Rot. Bonds6

About 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine

4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine (PubChem CID 166447486) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine.

Molecular Properties

Compound Name4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine
PubChem CID166447486
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine
SMILESC=COCCn1c(SC)ccc1N1CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-3-16-11-8-15-12(4-5-13(15)18-2)14-6-9-17-10-7-14/h3-5H,1,6-11H2,2H3
InChIKeyABAXIVZAQLFBQW-UHFFFAOYSA-N
XLogP2.21
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine?
The IUPAC name of 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine (CID 166447486) is 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine.
What is the SMILES notation for 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine?
The canonical SMILES for 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine is C=COCCn1c(SC)ccc1N1CCOCC1.
What is the InChIKey of 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine?
The InChIKey is ABAXIVZAQLFBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-16-11-8-15-12(4-5-13(15)18-2)14-6-9-17-10-7-14/h3-5H,1,6-11H2,2H3.
What are the key properties of 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine?
4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine has a molecular weight of 268.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethenoxyethyl)-5-methylsulfanylpyrrol-2-yl]morpholine is sourced from PubChem (CID 166447486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).