1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol

C14H28O3S — CID 65391199

IUPAC1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCC(C)(C)CC1
InChIInChI=1S/C14H28O3S/c1-4-18(16,17)11-5-6-13(15)12-7-9-14(2,3)10-8-12/h12-13,15H,4-11H2,1-3H3
InChIKeyPNIYJLFORLGECE-UHFFFAOYSA-N
MW276.44 g/mol
LogP2.78
Rot. Bonds6

About 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol

1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 65391199) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol
PubChem CID65391199
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCC(C)(C)CC1
InChIInChI=1S/C14H28O3S/c1-4-18(16,17)11-5-6-13(15)12-7-9-14(2,3)10-8-12/h12-13,15H,4-11H2,1-3H3
InChIKeyPNIYJLFORLGECE-UHFFFAOYSA-N
XLogP2.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol (CID 65391199) is 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)C1CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is PNIYJLFORLGECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-4-18(16,17)11-5-6-13(15)12-7-9-14(2,3)10-8-12/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol?
1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 276.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 65391199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).