2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid

C17H13Cl3O3S — CID 2818334

IUPAC2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3O3S/c18-12-4-1-10(2-5-12)15(21)8-16(24-9-17(22)23)11-3-6-13(19)14(20)7-11/h1-7,16H,8-9H2,(H,22,23)
InChIKeyATDBZRATEOLXGE-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.78
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid

2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid (PubChem CID 2818334) has the molecular formula C17H13Cl3O3S and a molecular weight of 403.71 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid
PubChem CID2818334
Molecular FormulaC17H13Cl3O3S
Molecular Weight403.71 g/mol
Exact Mass401.97
IUPAC Name2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3O3S/c18-12-4-1-10(2-5-12)15(21)8-16(24-9-17(22)23)11-3-6-13(19)14(20)7-11/h1-7,16H,8-9H2,(H,22,23)
InChIKeyATDBZRATEOLXGE-UHFFFAOYSA-N
XLogP5.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid (CID 2818334) is 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid is O=C(O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid?
The InChIKey is ATDBZRATEOLXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O3S/c18-12-4-1-10(2-5-12)15(21)8-16(24-9-17(22)23)11-3-6-13(19)14(20)7-11/h1-7,16H,8-9H2,(H,22,23).
What are the key properties of 2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid?
2-[3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 403.71 g/mol, XLogP of 5.78, 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)-1-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 2818334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).