(4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid

C8H17NO3S — CID 115025439

IUPAC(4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCN(C)CC1
InChIInChI=1S/C8H17NO3S/c1-9-5-3-8(12-2,4-6-9)7-13(10)11/h3-7H2,1-2H3,(H,10,11)
InChIKeyDMHIAVWFUYTSNE-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.32
Rot. Bonds3

About (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid

(4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid (PubChem CID 115025439) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid.

Molecular Properties

Compound Name(4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid
PubChem CID115025439
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCN(C)CC1
InChIInChI=1S/C8H17NO3S/c1-9-5-3-8(12-2,4-6-9)7-13(10)11/h3-7H2,1-2H3,(H,10,11)
InChIKeyDMHIAVWFUYTSNE-UHFFFAOYSA-N
XLogP0.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid?
The IUPAC name of (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid (CID 115025439) is (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid.
What is the SMILES notation for (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid?
The canonical SMILES for (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid is COC1(CS(=O)O)CCN(C)CC1.
What is the InChIKey of (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid?
The InChIKey is DMHIAVWFUYTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9-5-3-8(12-2,4-6-9)7-13(10)11/h3-7H2,1-2H3,(H,10,11).
What are the key properties of (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid?
(4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid has a molecular weight of 207.29 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1-methylpiperidin-4-yl)methanesulfinic acid is sourced from PubChem (CID 115025439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).