5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one

C15H28O3S — CID 106732173

IUPAC5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one
SMILESCC1CCC(C(C)(C)CCS(=O)(=O)C(C)C)C(=O)C1
InChIInChI=1S/C15H28O3S/c1-11(2)19(17,18)9-8-15(4,5)13-7-6-12(3)10-14(13)16/h11-13H,6-10H2,1-5H3
InChIKeyNONGAJSYUYAXCZ-UHFFFAOYSA-N
MW288.45 g/mol
LogP3.23
Rot. Bonds5

About 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one

5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one (PubChem CID 106732173) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one
PubChem CID106732173
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one
SMILESCC1CCC(C(C)(C)CCS(=O)(=O)C(C)C)C(=O)C1
InChIInChI=1S/C15H28O3S/c1-11(2)19(17,18)9-8-15(4,5)13-7-6-12(3)10-14(13)16/h11-13H,6-10H2,1-5H3
InChIKeyNONGAJSYUYAXCZ-UHFFFAOYSA-N
XLogP3.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one?
The IUPAC name of 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one (CID 106732173) is 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one?
The canonical SMILES for 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one is CC1CCC(C(C)(C)CCS(=O)(=O)C(C)C)C(=O)C1.
What is the InChIKey of 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one?
The InChIKey is NONGAJSYUYAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-11(2)19(17,18)9-8-15(4,5)13-7-6-12(3)10-14(13)16/h11-13H,6-10H2,1-5H3.
What are the key properties of 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one?
5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one has a molecular weight of 288.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methyl-4-propan-2-ylsulfonylbutan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 106732173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).