1-butylsulfonylpiperidin-4-one

C9H17NO3S — CID 22633629

IUPAC1-butylsulfonylpiperidin-4-one
SMILESCCCCS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H17NO3S/c1-2-3-8-14(12,13)10-6-4-9(11)5-7-10/h2-8H2,1H3
InChIKeyWHRKUTMBSFMMNS-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.78
Rot. Bonds4

About 1-butylsulfonylpiperidin-4-one

1-butylsulfonylpiperidin-4-one (PubChem CID 22633629) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-butylsulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-butylsulfonylpiperidin-4-one
PubChem CID22633629
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-butylsulfonylpiperidin-4-one
SMILESCCCCS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C9H17NO3S/c1-2-3-8-14(12,13)10-6-4-9(11)5-7-10/h2-8H2,1H3
InChIKeyWHRKUTMBSFMMNS-UHFFFAOYSA-N
XLogP0.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonylpiperidin-4-one?
The IUPAC name of 1-butylsulfonylpiperidin-4-one (CID 22633629) is 1-butylsulfonylpiperidin-4-one.
What is the SMILES notation for 1-butylsulfonylpiperidin-4-one?
The canonical SMILES for 1-butylsulfonylpiperidin-4-one is CCCCS(=O)(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-butylsulfonylpiperidin-4-one?
The InChIKey is WHRKUTMBSFMMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-2-3-8-14(12,13)10-6-4-9(11)5-7-10/h2-8H2,1H3.
What are the key properties of 1-butylsulfonylpiperidin-4-one?
1-butylsulfonylpiperidin-4-one has a molecular weight of 219.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonylpiperidin-4-one is sourced from PubChem (CID 22633629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).