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

C16H21ClO2S — CID 63529638

IUPAC2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClO2S/c1-2-3-11-4-9-14(16(18)19)15(10-11)20-13-7-5-12(17)6-8-13/h5-8,11,14-15H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyWRTKLNJYJWBYAE-UHFFFAOYSA-N
MW312.86 g/mol
LogP5.10
Rot. Bonds5

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

2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid (PubChem CID 63529638) has the molecular formula C16H21ClO2S and a molecular weight of 312.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
PubChem CID63529638
Molecular FormulaC16H21ClO2S
Molecular Weight312.86 g/mol
Exact Mass312.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClO2S/c1-2-3-11-4-9-14(16(18)19)15(10-11)20-13-7-5-12(17)6-8-13/h5-8,11,14-15H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyWRTKLNJYJWBYAE-UHFFFAOYSA-N
XLogP5.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.86
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid (CID 63529638) is 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is WRTKLNJYJWBYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2S/c1-2-3-11-4-9-14(16(18)19)15(10-11)20-13-7-5-12(17)6-8-13/h5-8,11,14-15H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 312.86 g/mol, XLogP of 5.10, 5 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-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63529638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).