3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid

C18H19ClO2S — CID 10520758

IUPAC3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
SMILESCC(C)c1ccc(SC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H19ClO2S/c1-12(2)14-5-9-16(10-6-14)22-17(18(20)21)11-13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21)
InChIKeyBDFAXYGGPHUXRR-UHFFFAOYSA-N
MW334.87 g/mol
LogP5.25
Rot. Bonds6

About 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid

3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid (PubChem CID 10520758) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
PubChem CID10520758
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Name3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
SMILESCC(C)c1ccc(SC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H19ClO2S/c1-12(2)14-5-9-16(10-6-14)22-17(18(20)21)11-13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21)
InChIKeyBDFAXYGGPHUXRR-UHFFFAOYSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid (CID 10520758) is 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid is CC(C)c1ccc(SC(Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The InChIKey is BDFAXYGGPHUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-12(2)14-5-9-16(10-6-14)22-17(18(20)21)11-13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid has a molecular weight of 334.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 10520758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).