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

C11H13NO3S — CID 737675

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyRXHIHKOQEFDAFN-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.75
Rot. Bonds5

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

2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 737675) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID737675
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyRXHIHKOQEFDAFN-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid (CID 737675) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid is Cc1ccc(NC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RXHIHKOQEFDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 737675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).