4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid

C12H22O4S — CID 65394740

IUPAC4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(CCS(C)(=O)=O)(C(=O)O)CC1
InChIInChI=1S/C12H22O4S/c1-3-10-4-6-12(7-5-10,11(13)14)8-9-17(2,15)16/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyHPHNBXFTRWLVKY-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.09
Rot. Bonds5

About 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid

4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid (PubChem CID 65394740) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid
PubChem CID65394740
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(CCS(C)(=O)=O)(C(=O)O)CC1
InChIInChI=1S/C12H22O4S/c1-3-10-4-6-12(7-5-10,11(13)14)8-9-17(2,15)16/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyHPHNBXFTRWLVKY-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
CID 65395156
4-ethyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 103184874
3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid
CID 65401103
3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459
4-ethyl-1-[2-(1-methylimidazol-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 114532598
1-(4-ethylcyclohexyl)-4-propylpiperidine-4-carboxylic acid
CID 64747380
4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine
CID 65082935
1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
CID 70366227
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-(cyclopropylsulfonylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 64552398

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid (CID 65394740) is 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid is CCC1CCC(CCS(C)(=O)=O)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is HPHNBXFTRWLVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-10-4-6-12(7-5-10,11(13)14)8-9-17(2,15)16/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid?
4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 262.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65394740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).