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

C12H15NO4S — CID 864359

IUPAC2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-18-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyOKOLGSDYWWHGFR-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.84
Rot. Bonds7

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

2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 864359) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID864359
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-18-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyOKOLGSDYWWHGFR-UHFFFAOYSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 864359) is 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid is CCOc1ccc(NC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OKOLGSDYWWHGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-18-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 864359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).