2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid

C9H15NO4S — CID 22056647

IUPAC2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid
SMILESCC(=O)OSC1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H15NO4S/c1-7(11)14-15-8-2-4-10(5-3-8)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKeyFQPGPCYTHAMYIE-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.75
Rot. Bonds4

About 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid

2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid (PubChem CID 22056647) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid
PubChem CID22056647
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid
SMILESCC(=O)OSC1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H15NO4S/c1-7(11)14-15-8-2-4-10(5-3-8)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKeyFQPGPCYTHAMYIE-UHFFFAOYSA-N
XLogP0.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid (CID 22056647) is 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid is CC(=O)OSC1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid?
The InChIKey is FQPGPCYTHAMYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-7(11)14-15-8-2-4-10(5-3-8)6-9(12)13/h8H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid?
2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid has a molecular weight of 233.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxysulfanylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 22056647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).