4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid

C17H23FO2S — CID 63529313

IUPAC4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(Sc2ccccc2F)C1
InChIInChI=1S/C17H23FO2S/c1-17(2,3)11-8-9-12(16(19)20)15(10-11)21-14-7-5-4-6-13(14)18/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,20)
InChIKeyPKUYNVZEVUPEBD-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.83
Rot. Bonds3

About 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid

4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 63529313) has the molecular formula C17H23FO2S and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID63529313
Molecular FormulaC17H23FO2S
Molecular Weight310.43 g/mol
Exact Mass310.14
IUPAC Name4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(Sc2ccccc2F)C1
InChIInChI=1S/C17H23FO2S/c1-17(2,3)11-8-9-12(16(19)20)15(10-11)21-14-7-5-4-6-13(14)18/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,20)
InChIKeyPKUYNVZEVUPEBD-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid (CID 63529313) is 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(Sc2ccccc2F)C1.
What is the InChIKey of 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is PKUYNVZEVUPEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2S/c1-17(2,3)11-8-9-12(16(19)20)15(10-11)21-14-7-5-4-6-13(14)18/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).