(3-methoxypiperidin-3-yl)methanesulfinic acid

C7H15NO3S — CID 115019548

IUPAC(3-methoxypiperidin-3-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCCNC1
InChIInChI=1S/C7H15NO3S/c1-11-7(6-12(9)10)3-2-4-8-5-7/h8H,2-6H2,1H3,(H,9,10)
InChIKeyPUFAOPKOMBOZES-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.02
Rot. Bonds3

About (3-methoxypiperidin-3-yl)methanesulfinic acid

(3-methoxypiperidin-3-yl)methanesulfinic acid (PubChem CID 115019548) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (3-methoxypiperidin-3-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-methoxypiperidin-3-yl)methanesulfinic acid
PubChem CID115019548
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(3-methoxypiperidin-3-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCCNC1
InChIInChI=1S/C7H15NO3S/c1-11-7(6-12(9)10)3-2-4-8-5-7/h8H,2-6H2,1H3,(H,9,10)
InChIKeyPUFAOPKOMBOZES-UHFFFAOYSA-N
XLogP-0.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.02
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 (3-methoxypiperidin-3-yl)methanesulfinic acid?
The IUPAC name of (3-methoxypiperidin-3-yl)methanesulfinic acid (CID 115019548) is (3-methoxypiperidin-3-yl)methanesulfinic acid.
What is the SMILES notation for (3-methoxypiperidin-3-yl)methanesulfinic acid?
The canonical SMILES for (3-methoxypiperidin-3-yl)methanesulfinic acid is COC1(CS(=O)O)CCCNC1.
What is the InChIKey of (3-methoxypiperidin-3-yl)methanesulfinic acid?
The InChIKey is PUFAOPKOMBOZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-11-7(6-12(9)10)3-2-4-8-5-7/h8H,2-6H2,1H3,(H,9,10).
What are the key properties of (3-methoxypiperidin-3-yl)methanesulfinic acid?
(3-methoxypiperidin-3-yl)methanesulfinic acid has a molecular weight of 193.27 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxypiperidin-3-yl)methanesulfinic acid is sourced from PubChem (CID 115019548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).