2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid

C10H10ClNO3S — CID 1133326

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyFWDHMMXOGXPPLJ-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 1133326) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID1133326
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyFWDHMMXOGXPPLJ-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid (CID 1133326) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is FWDHMMXOGXPPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 259.71 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 1133326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).