2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid

C17H15ClO3S — CID 2728593

IUPAC2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)
InChIKeyGKJHKTABFYRMPR-UHFFFAOYSA-N
MW334.82 g/mol
LogP4.47
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid

2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid (PubChem CID 2728593) has the molecular formula C17H15ClO3S and a molecular weight of 334.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid
PubChem CID2728593
Molecular FormulaC17H15ClO3S
Molecular Weight334.82 g/mol
Exact Mass334.04
IUPAC Name2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)
InChIKeyGKJHKTABFYRMPR-UHFFFAOYSA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid (CID 2728593) is 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid is O=C(O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
The InChIKey is GKJHKTABFYRMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21).
What are the key properties of 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid?
2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid has a molecular weight of 334.82 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]sulfanylacetic acid is sourced from PubChem (CID 2728593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).