4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one

C12H23NO3S — CID 79044995

IUPAC4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one
SMILESCC(C)(C(=O)CCS(C)(=O)=O)N1CCCCC1
InChIInChI=1S/C12H23NO3S/c1-12(2,13-8-5-4-6-9-13)11(14)7-10-17(3,15)16/h4-10H2,1-3H3
InChIKeyFZVMHSOZRYFFTP-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.25
Rot. Bonds5

About 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one

4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one (PubChem CID 79044995) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one
PubChem CID79044995
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one
SMILESCC(C)(C(=O)CCS(C)(=O)=O)N1CCCCC1
InChIInChI=1S/C12H23NO3S/c1-12(2,13-8-5-4-6-9-13)11(14)7-10-17(3,15)16/h4-10H2,1-3H3
InChIKeyFZVMHSOZRYFFTP-UHFFFAOYSA-N
XLogP1.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one?
The IUPAC name of 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one (CID 79044995) is 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one.
What is the SMILES notation for 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one?
The canonical SMILES for 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one is CC(C)(C(=O)CCS(C)(=O)=O)N1CCCCC1.
What is the InChIKey of 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one?
The InChIKey is FZVMHSOZRYFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,13-8-5-4-6-9-13)11(14)7-10-17(3,15)16/h4-10H2,1-3H3.
What are the key properties of 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one?
4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one has a molecular weight of 261.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonyl-4-piperidin-1-ylpentan-3-one is sourced from PubChem (CID 79044995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).