2-(4-ethylsulfanylphenyl)-2-oxoacetic acid

C10H10O3S — CID 22315257

IUPAC2-(4-ethylsulfanylphenyl)-2-oxoacetic acid
SMILESCCSc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C10H10O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeySWSMMGVAUJUAGT-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.07
Rot. Bonds4

About 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid

2-(4-ethylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 22315257) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2-oxoacetic acid
PubChem CID22315257
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-(4-ethylsulfanylphenyl)-2-oxoacetic acid
SMILESCCSc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C10H10O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeySWSMMGVAUJUAGT-UHFFFAOYSA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid (CID 22315257) is 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid is CCSc1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is SWSMMGVAUJUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid?
2-(4-ethylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 210.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 22315257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).