1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

C13H24O3S — CID 58125564

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24O3S/c1-10(14)12-7-5-11(6-8-12)9-17(15,16)13(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyWQIUTNDFULZGSN-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.60
Rot. Bonds3

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58125564) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58125564
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24O3S/c1-10(14)12-7-5-11(6-8-12)9-17(15,16)13(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyWQIUTNDFULZGSN-UHFFFAOYSA-N
XLogP2.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (CID 58125564) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is CC(=O)C1CCC(CS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is WQIUTNDFULZGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-10(14)12-7-5-11(6-8-12)9-17(15,16)13(2,3)4/h11-12H,5-9H2,1-4H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 260.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58125564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).