2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol

C13H26O3S — CID 115822140

IUPAC2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol
SMILESCCC(C)(C)C(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26O3S/c1-5-13(2,3)12(14)10-7-6-8-11(9-10)17(4,15)16/h10-12,14H,5-9H2,1-4H3
InChIKeyAMHFTRXLVNQVTJ-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.39
Rot. Bonds4

About 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol

2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol (PubChem CID 115822140) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol
PubChem CID115822140
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol
SMILESCCC(C)(C)C(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26O3S/c1-5-13(2,3)12(14)10-7-6-8-11(9-10)17(4,15)16/h10-12,14H,5-9H2,1-4H3
InChIKeyAMHFTRXLVNQVTJ-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-(3-methylcyclohexyl)butan-1-ol
CID 115808372
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
CID 103455003
cyclooctyl-(3-methylsulfonylcyclohexyl)methanol
CID 80604080
2-cyclopropyl-2-ethoxy-1-(3-methylsulfonylcyclohexyl)ethanol
CID 116712704
[2-ethoxy-2-methyl-1-(3-methylsulfonylcyclohexyl)butyl]hydrazine
CID 105274820
N,N-diethyl-1-hydrazinyl-2-methyl-1-(3-methylsulfonylcyclohexyl)propan-2-amine
CID 105239337
[cyclopentyl-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105204403
(2R)-2-amino-2-(3-methylsulfonylcyclohexyl)acetic acid
CID 106702897
(4-ethoxyoxan-4-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 116754107
dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate
CID 103972496
2,3-dimethyl-3-[(3-methylsulfonylcyclohexyl)amino]butan-2-ol
CID 103993526
trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine
CID 97096018

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol?
The IUPAC name of 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol (CID 115822140) is 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol is CCC(C)(C)C(O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol?
The InChIKey is AMHFTRXLVNQVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-5-13(2,3)12(14)10-7-6-8-11(9-10)17(4,15)16/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol?
2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol has a molecular weight of 262.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol is sourced from PubChem (CID 115822140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).