1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one

C14H26O3S — CID 114965051

IUPAC1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one
SMILESCC(C)CC1(C(=O)CCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C14H26O3S/c1-12(2)11-14(8-4-5-9-14)13(15)7-6-10-18(3,16)17/h12H,4-11H2,1-3H3
InChIKeyKFFPCWIFPMUDHM-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.99
Rot. Bonds7

About 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one

1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one (PubChem CID 114965051) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one
PubChem CID114965051
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one
SMILESCC(C)CC1(C(=O)CCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C14H26O3S/c1-12(2)11-14(8-4-5-9-14)13(15)7-6-10-18(3,16)17/h12H,4-11H2,1-3H3
InChIKeyKFFPCWIFPMUDHM-UHFFFAOYSA-N
XLogP2.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one (CID 114965051) is 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one is CC(C)CC1(C(=O)CCCS(C)(=O)=O)CCCC1.
What is the InChIKey of 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one?
The InChIKey is KFFPCWIFPMUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-12(2)11-14(8-4-5-9-14)13(15)7-6-10-18(3,16)17/h12H,4-11H2,1-3H3.
What are the key properties of 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one?
1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one has a molecular weight of 274.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).