2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid

C12H15NO3S — CID 2120057

IUPAC2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)c(C)c1
InChIInChI=1S/C12H15NO3S/c1-8-3-4-10(9(2)5-8)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYNYRLYNQNUZPPQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.06
Rot. Bonds5

About 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 2120057) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID2120057
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)c(C)c1
InChIInChI=1S/C12H15NO3S/c1-8-3-4-10(9(2)5-8)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYNYRLYNQNUZPPQ-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid (CID 2120057) is 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid is Cc1ccc(NC(=O)CSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YNYRLYNQNUZPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-3-4-10(9(2)5-8)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 253.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).