[4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol

C14H28O3S — CID 66023924

IUPAC[4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol
SMILESCC(C)(C)C1CCC(CO)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H28O3S/c1-13(2,3)12-5-7-14(11-15,8-6-12)9-10-18(4,16)17/h12,15H,5-11H2,1-4H3
InChIKeyXVCMEACTOQTVKJ-UHFFFAOYSA-N
MW276.44 g/mol
LogP2.64
Rot. Bonds4

About [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol

[4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol (PubChem CID 66023924) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol
PubChem CID66023924
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name[4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol
SMILESCC(C)(C)C1CCC(CO)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H28O3S/c1-13(2,3)12-5-7-14(11-15,8-6-12)9-10-18(4,16)17/h12,15H,5-11H2,1-4H3
InChIKeyXVCMEACTOQTVKJ-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol?
The IUPAC name of [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol (CID 66023924) is [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol.
What is the SMILES notation for [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol?
The canonical SMILES for [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol is CC(C)(C)C1CCC(CO)(CCS(C)(=O)=O)CC1.
What is the InChIKey of [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol?
The InChIKey is XVCMEACTOQTVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-13(2,3)12-5-7-14(11-15,8-6-12)9-10-18(4,16)17/h12,15H,5-11H2,1-4H3.
What are the key properties of [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol?
[4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol has a molecular weight of 276.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-(2-methylsulfonylethyl)cyclohexyl]methanol is sourced from PubChem (CID 66023924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).