2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid

C11H12O5S — CID 117393851

IUPAC2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)c(SC)c1OC
InChIInChI=1S/C11H12O5S/c1-15-7-5-4-6(8(12)11(13)14)10(17-3)9(7)16-2/h4-5H,1-3H3,(H,13,14)
InChIKeyWUOJZCUKHOMONS-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.69
Rot. Bonds5

About 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid

2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117393851) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117393851
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)c(SC)c1OC
InChIInChI=1S/C11H12O5S/c1-15-7-5-4-6(8(12)11(13)14)10(17-3)9(7)16-2/h4-5H,1-3H3,(H,13,14)
InChIKeyWUOJZCUKHOMONS-UHFFFAOYSA-N
XLogP1.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
CID 15692127
2-[1-(3,4-dimethoxy-2-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117453838
2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117304898
2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305141
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
CID 117396441
2-fluoro-3,4-dimethoxybenzoyl chloride
CID 130787078
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399
3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
CID 117353644
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
6-carbamoyl-2,3-dimethoxybenzoic acid
CID 90976735

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid (CID 117393851) is 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid is COc1ccc(C(=O)C(=O)O)c(SC)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is WUOJZCUKHOMONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-15-7-5-4-6(8(12)11(13)14)10(17-3)9(7)16-2/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid?
2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 256.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117393851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).