(4-ethoxypiperidin-4-yl)methanesulfinic acid

C8H17NO3S — CID 115025437

IUPAC(4-ethoxypiperidin-4-yl)methanesulfinic acid
SMILESCCOC1(CS(=O)O)CCNCC1
InChIInChI=1S/C8H17NO3S/c1-2-12-8(7-13(10)11)3-5-9-6-4-8/h9H,2-7H2,1H3,(H,10,11)
InChIKeyXRIDWENAJBXFSH-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.37
Rot. Bonds4

About (4-ethoxypiperidin-4-yl)methanesulfinic acid

(4-ethoxypiperidin-4-yl)methanesulfinic acid (PubChem CID 115025437) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (4-ethoxypiperidin-4-yl)methanesulfinic acid.

Molecular Properties

Compound Name(4-ethoxypiperidin-4-yl)methanesulfinic acid
PubChem CID115025437
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(4-ethoxypiperidin-4-yl)methanesulfinic acid
SMILESCCOC1(CS(=O)O)CCNCC1
InChIInChI=1S/C8H17NO3S/c1-2-12-8(7-13(10)11)3-5-9-6-4-8/h9H,2-7H2,1H3,(H,10,11)
InChIKeyXRIDWENAJBXFSH-UHFFFAOYSA-N
XLogP0.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxypiperidin-4-yl)methanesulfinic acid?
The IUPAC name of (4-ethoxypiperidin-4-yl)methanesulfinic acid (CID 115025437) is (4-ethoxypiperidin-4-yl)methanesulfinic acid.
What is the SMILES notation for (4-ethoxypiperidin-4-yl)methanesulfinic acid?
The canonical SMILES for (4-ethoxypiperidin-4-yl)methanesulfinic acid is CCOC1(CS(=O)O)CCNCC1.
What is the InChIKey of (4-ethoxypiperidin-4-yl)methanesulfinic acid?
The InChIKey is XRIDWENAJBXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-12-8(7-13(10)11)3-5-9-6-4-8/h9H,2-7H2,1H3,(H,10,11).
What are the key properties of (4-ethoxypiperidin-4-yl)methanesulfinic acid?
(4-ethoxypiperidin-4-yl)methanesulfinic acid has a molecular weight of 207.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-4-yl)methanesulfinic acid is sourced from PubChem (CID 115025437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).