1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone

C9H17NO4S — CID 61343346

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)7-9(12)10-4-2-3-8(5-10)6-11/h8,11H,2-7H2,1H3
InChIKeyMGVPQPWWPSUPNR-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.74
Rot. Bonds3

About 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone

1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 61343346) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone
PubChem CID61343346
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)7-9(12)10-4-2-3-8(5-10)6-11/h8,11H,2-7H2,1H3
InChIKeyMGVPQPWWPSUPNR-UHFFFAOYSA-N
XLogP-0.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone (CID 61343346) is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CCCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is MGVPQPWWPSUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(13,14)7-9(12)10-4-2-3-8(5-10)6-11/h8,11H,2-7H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone?
1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 235.30 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 61343346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).