4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid

C16H22O3S — CID 63099271

IUPAC4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ccc(OC)cc2)C1
InChIInChI=1S/C16H22O3S/c1-3-11-4-9-14(16(17)18)15(10-11)20-13-7-5-12(19-2)6-8-13/h5-8,11,14-15H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyWZKKIHAMRCCELU-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.07
Rot. Bonds5

About 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid

4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 63099271) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID63099271
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ccc(OC)cc2)C1
InChIInChI=1S/C16H22O3S/c1-3-11-4-9-14(16(17)18)15(10-11)20-13-7-5-12(19-2)6-8-13/h5-8,11,14-15H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyWZKKIHAMRCCELU-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529645
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 107782746
(2R,3S,4S)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 23660501
4-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512775
4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 113298850
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098068
[4-ethyl-2-(3-methoxyphenyl)sulfanylcyclohexyl]methanamine
CID 43530342

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid (CID 63099271) is 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Sc2ccc(OC)cc2)C1.
What is the InChIKey of 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is WZKKIHAMRCCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-3-11-4-9-14(16(17)18)15(10-11)20-13-7-5-12(19-2)6-8-13/h5-8,11,14-15H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid?
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 294.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63099271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).