2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid

C11H11ClO3S — CID 117400649

IUPAC2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
SMILESCC(C)Sc1ccc(C(=O)C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO3S/c1-6(2)16-9-4-3-7(5-8(9)12)10(13)11(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyBPSUFLVJNNDIHW-UHFFFAOYSA-N
MW258.73 g/mol
LogP3.11
Rot. Bonds4

About 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid

2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117400649) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117400649
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
SMILESCC(C)Sc1ccc(C(=O)C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClO3S/c1-6(2)16-9-4-3-7(5-8(9)12)10(13)11(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyBPSUFLVJNNDIHW-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 53.11
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-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid (CID 117400649) is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid is CC(C)Sc1ccc(C(=O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is BPSUFLVJNNDIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-6(2)16-9-4-3-7(5-8(9)12)10(13)11(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid?
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 258.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117400649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).