2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid

C9H7ClO3S — CID 117333337

IUPAC2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1ccc(Cl)cc1C(=O)C(=O)O
InChIInChI=1S/C9H7ClO3S/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyWXRLKMCDWNXAHA-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.33
Rot. Bonds3

About 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid

2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117333337) has the molecular formula C9H7ClO3S and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117333337
Molecular FormulaC9H7ClO3S
Molecular Weight230.67 g/mol
Exact Mass229.98
IUPAC Name2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1ccc(Cl)cc1C(=O)C(=O)O
InChIInChI=1S/C9H7ClO3S/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyWXRLKMCDWNXAHA-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
CID 82264890
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
2-(4-chloro-2-fluorophenyl)-2-oxoacetic acid
CID 70204169
2-[5-chloro-2-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117341242
(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 51059922
2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305140
2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
CID 84695213
2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid
CID 117345899
(5-chloro-1H-indol-3-yl)-(2-methylsulfanylphenyl)methanone
CID 79215184
(5-chloro-2-methylsulfanylphenyl)methanediol
CID 90940010
2-(2-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305144

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid (CID 117333337) is 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid is CSc1ccc(Cl)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is WXRLKMCDWNXAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3S/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid?
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 230.67 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117333337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).