2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid

C17H23BrO2S — CID 63529485

IUPAC2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrO2S/c1-17(2,3)11-4-9-14(16(19)20)15(10-11)21-13-7-5-12(18)6-8-13/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyQWTNJLUCLFGLFN-UHFFFAOYSA-N
MW371.34 g/mol
LogP5.46
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid

2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid (PubChem CID 63529485) has the molecular formula C17H23BrO2S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
PubChem CID63529485
Molecular FormulaC17H23BrO2S
Molecular Weight371.34 g/mol
Exact Mass370.06
IUPAC Name2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrO2S/c1-17(2,3)11-4-9-14(16(19)20)15(10-11)21-13-7-5-12(18)6-8-13/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyQWTNJLUCLFGLFN-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63529313
4-Tert-butyl-2-(4-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63530986
4-Tert-butyl-2-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 80045960
Methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate
CID 18533131
2-[3-(4-Bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid
CID 20537044
Tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate
CID 20693363
3-(4-Bromophenyl)sulfanyl-4-phenylbutanoic acid
CID 21224289
1-Benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 67596873
4-(4-Bromophenyl)sulfanyl-3-phenylbutanoic acid
CID 69978953
Methyl 4-[(4-bromophenyl)sulfanylmethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 156339709
4-[(4-Bromophenyl)sulfonylmethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 156340284
4-[(4-Bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156684506

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid (CID 63529485) is 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(Sc2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid?
The InChIKey is QWTNJLUCLFGLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2S/c1-17(2,3)11-4-9-14(16(19)20)15(10-11)21-13-7-5-12(18)6-8-13/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid?
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).