(4-ethoxypiperidin-4-yl)methanesulfinate

C8H16NO3S- — CID 115025436

IUPAC(4-ethoxypiperidin-4-yl)methanesulfinate
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)/p-1
InChIKeyXRIDWENAJBXFSH-UHFFFAOYSA-M
MW206.29 g/mol
LogP0.02
Rot. Bonds4

About (4-ethoxypiperidin-4-yl)methanesulfinate

(4-ethoxypiperidin-4-yl)methanesulfinate (PubChem CID 115025436) has the molecular formula C8H16NO3S- and a molecular weight of 206.29 g/mol. Its IUPAC name is (4-ethoxypiperidin-4-yl)methanesulfinate.

Molecular Properties

Compound Name(4-ethoxypiperidin-4-yl)methanesulfinate
PubChem CID115025436
Molecular FormulaC8H16NO3S-
Molecular Weight206.29 g/mol
Exact Mass206.09
IUPAC Name(4-ethoxypiperidin-4-yl)methanesulfinate
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)/p-1
InChIKeyXRIDWENAJBXFSH-UHFFFAOYSA-M
XLogP0.02
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)methanesulfinate?
The IUPAC name of (4-ethoxypiperidin-4-yl)methanesulfinate (CID 115025436) is (4-ethoxypiperidin-4-yl)methanesulfinate.
What is the SMILES notation for (4-ethoxypiperidin-4-yl)methanesulfinate?
The canonical SMILES for (4-ethoxypiperidin-4-yl)methanesulfinate is CCOC1(CS(=O)[O-])CCNCC1.
What is the InChIKey of (4-ethoxypiperidin-4-yl)methanesulfinate?
The InChIKey is XRIDWENAJBXFSH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (4-ethoxypiperidin-4-yl)methanesulfinate?
(4-ethoxypiperidin-4-yl)methanesulfinate has a molecular weight of 206.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-4-yl)methanesulfinate is sourced from PubChem (CID 115025436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).