2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one

C15H28O3S — CID 106727068

IUPAC2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CCS(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C15H28O3S/c1-11(2)12-6-7-14(16)13(10-12)8-9-19(17,18)15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyBUEUEUCSEOFJEK-UHFFFAOYSA-N
MW288.45 g/mol
LogP3.23
Rot. Bonds4

About 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one

2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 106727068) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID106727068
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CCS(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C15H28O3S/c1-11(2)12-6-7-14(16)13(10-12)8-9-19(17,18)15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyBUEUEUCSEOFJEK-UHFFFAOYSA-N
XLogP3.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 63399886
2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 103034525
2-(3-ethoxypropyl)-4-propan-2-ylcyclohexan-1-one
CID 65181031
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 62707930
2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
CID 107900844
4-propan-2-yl-2-(2-thiophen-2-ylethyl)cyclohexan-1-one
CID 63774381
2-(oxan-4-ylmethyl)-4-propan-2-ylcyclohexan-1-one
CID 62740751
2-[[2-methylpropyl(pentan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 79491622
2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 55216797
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 105417071
2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one
CID 79417162
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 63236354

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one (CID 106727068) is 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(CCS(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is BUEUEUCSEOFJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-11(2)12-6-7-14(16)13(10-12)8-9-19(17,18)15(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one?
2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 288.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 106727068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).