(4-methoxypiperidin-4-yl)methanesulfinate

C7H14NO3S- — CID 115019549

IUPAC(4-methoxypiperidin-4-yl)methanesulfinate
SMILESCOC1(CS(=O)[O-])CCNCC1
InChIInChI=1S/C7H15NO3S/c1-11-7(6-12(9)10)2-4-8-5-3-7/h8H,2-6H2,1H3,(H,9,10)/p-1
InChIKeyBJOLGMGKQBQCGG-UHFFFAOYSA-M
MW192.26 g/mol
LogP-0.37
Rot. Bonds3

About (4-methoxypiperidin-4-yl)methanesulfinate

(4-methoxypiperidin-4-yl)methanesulfinate (PubChem CID 115019549) has the molecular formula C7H14NO3S- and a molecular weight of 192.26 g/mol. Its IUPAC name is (4-methoxypiperidin-4-yl)methanesulfinate.

Molecular Properties

Compound Name(4-methoxypiperidin-4-yl)methanesulfinate
PubChem CID115019549
Molecular FormulaC7H14NO3S-
Molecular Weight192.26 g/mol
Exact Mass192.07
IUPAC Name(4-methoxypiperidin-4-yl)methanesulfinate
SMILESCOC1(CS(=O)[O-])CCNCC1
InChIInChI=1S/C7H15NO3S/c1-11-7(6-12(9)10)2-4-8-5-3-7/h8H,2-6H2,1H3,(H,9,10)/p-1
InChIKeyBJOLGMGKQBQCGG-UHFFFAOYSA-M
XLogP-0.37
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-0.37
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-methoxypiperidin-4-yl)methanesulfinate?
The IUPAC name of (4-methoxypiperidin-4-yl)methanesulfinate (CID 115019549) is (4-methoxypiperidin-4-yl)methanesulfinate.
What is the SMILES notation for (4-methoxypiperidin-4-yl)methanesulfinate?
The canonical SMILES for (4-methoxypiperidin-4-yl)methanesulfinate is COC1(CS(=O)[O-])CCNCC1.
What is the InChIKey of (4-methoxypiperidin-4-yl)methanesulfinate?
The InChIKey is BJOLGMGKQBQCGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO3S/c1-11-7(6-12(9)10)2-4-8-5-3-7/h8H,2-6H2,1H3,(H,9,10)/p-1.
What are the key properties of (4-methoxypiperidin-4-yl)methanesulfinate?
(4-methoxypiperidin-4-yl)methanesulfinate has a molecular weight of 192.26 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypiperidin-4-yl)methanesulfinate is sourced from PubChem (CID 115019549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).