2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid

C12H12Cl3NO3S — CID 105352761

IUPAC2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl3NO3S/c1-2-9(12(18)19)20-5-10(17)16-11-7(14)3-6(13)4-8(11)15/h3-4,9H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyXPGNIXWZXNBDIO-UHFFFAOYSA-N
MW356.66 g/mol
LogP4.18
Rot. Bonds6

About 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid

2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid (PubChem CID 105352761) has the molecular formula C12H12Cl3NO3S and a molecular weight of 356.66 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
PubChem CID105352761
Molecular FormulaC12H12Cl3NO3S
Molecular Weight356.66 g/mol
Exact Mass354.96
IUPAC Name2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl3NO3S/c1-2-9(12(18)19)20-5-10(17)16-11-7(14)3-6(13)4-8(11)15/h3-4,9H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyXPGNIXWZXNBDIO-UHFFFAOYSA-N
XLogP4.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid (CID 105352761) is 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid is CCC(SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid?
The InChIKey is XPGNIXWZXNBDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3S/c1-2-9(12(18)19)20-5-10(17)16-11-7(14)3-6(13)4-8(11)15/h3-4,9H,2,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid?
2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid has a molecular weight of 356.66 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105352761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).