6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one

C9H17NO3S — CID 142921884

IUPAC6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one
SMILESCCOC(S)OCC1CCCC(=O)N1
InChIInChI=1S/C9H17NO3S/c1-2-12-9(14)13-6-7-4-3-5-8(11)10-7/h7,9,14H,2-6H2,1H3,(H,10,11)
InChIKeyUYJPBHWOBRMMIP-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.92
Rot. Bonds5

About 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one

6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one (PubChem CID 142921884) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one
PubChem CID142921884
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one
SMILESCCOC(S)OCC1CCCC(=O)N1
InChIInChI=1S/C9H17NO3S/c1-2-12-9(14)13-6-7-4-3-5-8(11)10-7/h7,9,14H,2-6H2,1H3,(H,10,11)
InChIKeyUYJPBHWOBRMMIP-UHFFFAOYSA-N
XLogP0.92
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one?
The IUPAC name of 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one (CID 142921884) is 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one.
What is the SMILES notation for 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one?
The canonical SMILES for 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one is CCOC(S)OCC1CCCC(=O)N1.
What is the InChIKey of 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one?
The InChIKey is UYJPBHWOBRMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-2-12-9(14)13-6-7-4-3-5-8(11)10-7/h7,9,14H,2-6H2,1H3,(H,10,11).
What are the key properties of 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one?
6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one has a molecular weight of 219.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[ethoxy(sulfanyl)methoxy]methyl]piperidin-2-one is sourced from PubChem (CID 142921884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).