4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid

C17H24O2S — CID 63529806

IUPAC4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H24O2S/c1-11(2)13-5-7-14(8-6-13)20-16-10-12(3)4-9-15(16)17(18)19/h5-8,11-12,15-16H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyONEJEGUZKNSLKJ-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.79
Rot. Bonds4

About 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid

4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 63529806) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID63529806
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H24O2S/c1-11(2)13-5-7-14(8-6-13)20-16-10-12(3)4-9-15(16)17(18)19/h5-8,11-12,15-16H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyONEJEGUZKNSLKJ-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid (CID 63529806) is 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Sc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is ONEJEGUZKNSLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-11(2)13-5-7-14(8-6-13)20-16-10-12(3)4-9-15(16)17(18)19/h5-8,11-12,15-16H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid?
4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 292.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).