3-methylpiperidine-1-sulfinate

C6H12NO2S- — CID 59679552

IUPAC3-methylpiperidine-1-sulfinate
SMILESCC1CCCN(S(=O)[O-])C1
InChIInChI=1S/C6H13NO2S/c1-6-3-2-4-7(5-6)10(8)9/h6H,2-5H2,1H3,(H,8,9)/p-1
InChIKeyMRQANMBJLUBAQN-UHFFFAOYSA-M
MW162.23 g/mol
LogP0.51
Rot. Bonds1

About 3-methylpiperidine-1-sulfinate

3-methylpiperidine-1-sulfinate (PubChem CID 59679552) has the molecular formula C6H12NO2S- and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-methylpiperidine-1-sulfinate.

Molecular Properties

Compound Name3-methylpiperidine-1-sulfinate
PubChem CID59679552
Molecular FormulaC6H12NO2S-
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Name3-methylpiperidine-1-sulfinate
SMILESCC1CCCN(S(=O)[O-])C1
InChIInChI=1S/C6H13NO2S/c1-6-3-2-4-7(5-6)10(8)9/h6H,2-5H2,1H3,(H,8,9)/p-1
InChIKeyMRQANMBJLUBAQN-UHFFFAOYSA-M
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylpiperidin-1-yl)propane-2-sulfinate
CID 174657450
(3R)-1,3-dimethylpiperidine
CID 23277968
(3S)-1,3-dimethylpiperidine
CID 637971
3-methyl-1-(2-methylsulfinylethyl)piperidine
CID 170021335
CID 143964193
CID 143964193
3-methyl-1-nitrosopiperidine
CID 26131
3-methylpiperidine-1-carboxylic acid
CID 22047728
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
3-methylpiperidine-1-carboxamide
CID 16786142
(2S)-2-[(3S)-3-methylpiperidin-1-yl]propanoic acid
CID 42307253
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082

Frequently Asked Questions

What is the IUPAC name of 3-methylpiperidine-1-sulfinate?
The IUPAC name of 3-methylpiperidine-1-sulfinate (CID 59679552) is 3-methylpiperidine-1-sulfinate.
What is the SMILES notation for 3-methylpiperidine-1-sulfinate?
The canonical SMILES for 3-methylpiperidine-1-sulfinate is CC1CCCN(S(=O)[O-])C1.
What is the InChIKey of 3-methylpiperidine-1-sulfinate?
The InChIKey is MRQANMBJLUBAQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2S/c1-6-3-2-4-7(5-6)10(8)9/h6H,2-5H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-methylpiperidine-1-sulfinate?
3-methylpiperidine-1-sulfinate has a molecular weight of 162.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpiperidine-1-sulfinate is sourced from PubChem (CID 59679552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).