2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid

C15H19ClO2S — CID 63529477

IUPAC2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClO2S/c1-2-10-3-8-13(15(17)18)14(9-10)19-12-6-4-11(16)5-7-12/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyKSGZEHDHFXORNK-UHFFFAOYSA-N
MW298.83 g/mol
LogP4.71
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid

2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 63529477) has the molecular formula C15H19ClO2S and a molecular weight of 298.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
PubChem CID63529477
Molecular FormulaC15H19ClO2S
Molecular Weight298.83 g/mol
Exact Mass298.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClO2S/c1-2-10-3-8-13(15(17)18)14(9-10)19-12-6-4-11(16)5-7-12/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyKSGZEHDHFXORNK-UHFFFAOYSA-N
XLogP4.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529645
2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099604
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
4-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 113298850
4-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 107782746
4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63529806
2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63531338
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033547
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098068

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid (CID 63529477) is 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is KSGZEHDHFXORNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2S/c1-2-10-3-8-13(15(17)18)14(9-10)19-12-6-4-11(16)5-7-12/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid?
2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 298.83 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).