2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid

C12H14O3S — CID 146004427

IUPAC2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid
SMILESCCc1ccccc1C(=O)CSCC(=O)O
InChIInChI=1S/C12H14O3S/c1-2-9-5-3-4-6-10(9)11(13)7-16-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyBQVKKNAFWAYXPM-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 146004427) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid
PubChem CID146004427
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid
SMILESCCc1ccccc1C(=O)CSCC(=O)O
InChIInChI=1S/C12H14O3S/c1-2-9-5-3-4-6-10(9)11(13)7-16-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyBQVKKNAFWAYXPM-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid (CID 146004427) is 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid is CCc1ccccc1C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is BQVKKNAFWAYXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-9-5-3-4-6-10(9)11(13)7-16-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 238.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 146004427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).