2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid

C10H9BrO4S — CID 117490347

IUPAC2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCOc1c(Br)cc(C(=O)C(=O)O)cc1SC
InChIInChI=1S/C10H9BrO4S/c1-15-9-6(11)3-5(4-7(9)16-2)8(12)10(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyAZMQTRGLCDUCMH-UHFFFAOYSA-N
MW305.15 g/mol
LogP2.45
Rot. Bonds4

About 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid

2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117490347) has the molecular formula C10H9BrO4S and a molecular weight of 305.15 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117490347
Molecular FormulaC10H9BrO4S
Molecular Weight305.15 g/mol
Exact Mass303.94
IUPAC Name2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCOc1c(Br)cc(C(=O)C(=O)O)cc1SC
InChIInChI=1S/C10H9BrO4S/c1-15-9-6(11)3-5(4-7(9)16-2)8(12)10(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyAZMQTRGLCDUCMH-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117434845
1-bromo-2-methoxy-3-methylsulfanyl-5-(trifluoromethyl)benzene
CID 164895108
2-(3-fluoro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117304900
2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
CID 117443401
2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305140
3-(3-bromo-4-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117470282
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117498092
1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol
CID 117488242
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid
CID 117399290

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid (CID 117490347) is 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid is COc1c(Br)cc(C(=O)C(=O)O)cc1SC.
What is the InChIKey of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is AZMQTRGLCDUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4S/c1-15-9-6(11)3-5(4-7(9)16-2)8(12)10(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid?
2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 305.15 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117490347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).