[4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol

C16H32O3S — CID 66023920

IUPAC[4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol
SMILESCCS(=O)(=O)CCCC1(CO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H32O3S/c1-5-20(18,19)12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14,17H,5-13H2,1-4H3
InChIKeyMXPLTQQUWBYENJ-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.42
Rot. Bonds6

About [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol

[4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol (PubChem CID 66023920) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol
PubChem CID66023920
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name[4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol
SMILESCCS(=O)(=O)CCCC1(CO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H32O3S/c1-5-20(18,19)12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14,17H,5-13H2,1-4H3
InChIKeyMXPLTQQUWBYENJ-UHFFFAOYSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(8-Hydroxy-6,6-dimethyloctyl)sulfinyl-3,3-dimethyloctan-1-ol
CID 18752733
9-(9-Hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol
CID 18752749
10-(5,5-Diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol
CID 20805180
10-(5,5-Diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol
CID 20805181
10-(5,5-Diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol
CID 20805182
10-(5,5-Dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol
CID 20805187
10-(5,5-Dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol
CID 20805188
10-(5,5-Dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189
10-(5,5-Dimethyl-9-methylsulfonylnonoxy)-6,6-dimethyldecan-1-ol
CID 20805190
6,6-Diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol
CID 20805277
2-(6,6-Dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol
CID 69476426
2-(2-Butylsulfonylpropan-2-yl)cyclohexan-1-ol
CID 70093348

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol?
The IUPAC name of [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol (CID 66023920) is [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol.
What is the SMILES notation for [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol?
The canonical SMILES for [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol is CCS(=O)(=O)CCCC1(CO)CCC(C(C)(C)C)CC1.
What is the InChIKey of [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol?
The InChIKey is MXPLTQQUWBYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-5-20(18,19)12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14,17H,5-13H2,1-4H3.
What are the key properties of [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol?
[4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol has a molecular weight of 304.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-(3-ethylsulfonylpropyl)cyclohexyl]methanol is sourced from PubChem (CID 66023920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).