4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride

C13H21ClN2O2S — CID 110174512

IUPAC4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride
SMILESCCOc1cccc(SCC[NH+]2CCOCC2)n1.[Cl-]
InChIInChI=1S/C13H20N2O2S.ClH/c1-2-17-12-4-3-5-13(14-12)18-11-8-15-6-9-16-10-7-15;/h3-5H,2,6-11H2,1H3;1H
InChIKeyVHDRITRLWCRGOH-UHFFFAOYSA-N
MW304.84 g/mol
LogP-2.51
Rot. Bonds6

About 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride

4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride (PubChem CID 110174512) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride.

Molecular Properties

Compound Name4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride
PubChem CID110174512
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride
SMILESCCOc1cccc(SCC[NH+]2CCOCC2)n1.[Cl-]
InChIInChI=1S/C13H20N2O2S.ClH/c1-2-17-12-4-3-5-13(14-12)18-11-8-15-6-9-16-10-7-15;/h3-5H,2,6-11H2,1H3;1H
InChIKeyVHDRITRLWCRGOH-UHFFFAOYSA-N
XLogP-2.51
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride?
The IUPAC name of 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride (CID 110174512) is 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride.
What is the SMILES notation for 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride?
The canonical SMILES for 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride is CCOc1cccc(SCC[NH+]2CCOCC2)n1.[Cl-].
What is the InChIKey of 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride?
The InChIKey is VHDRITRLWCRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.ClH/c1-2-17-12-4-3-5-13(14-12)18-11-8-15-6-9-16-10-7-15;/h3-5H,2,6-11H2,1H3;1H.
What are the key properties of 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride?
4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride has a molecular weight of 304.84 g/mol, XLogP of -2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-ethoxy-2-pyridinyl)sulfanyl]ethyl]morpholin-4-ium chloride is sourced from PubChem (CID 110174512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).