4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid

C11H12O4S — CID 19884844

IUPAC4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(S)ccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H12O4S/c1-15-10-6-7(16)2-3-8(10)9(12)4-5-11(13)14/h2-3,6,16H,4-5H2,1H3,(H,13,14)
InChIKeyJGMLVCAXEIUFBW-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.03
Rot. Bonds5

About 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid

4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid (PubChem CID 19884844) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
PubChem CID19884844
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(S)ccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H12O4S/c1-15-10-6-7(16)2-3-8(10)9(12)4-5-11(13)14/h2-3,6,16H,4-5H2,1H3,(H,13,14)
InChIKeyJGMLVCAXEIUFBW-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 21483945
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
3-(4-amino-2-methoxyphenyl)-3-oxopropanoic acid
CID 146619681
1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one
CID 42607666
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid (CID 19884844) is 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid is COc1cc(S)ccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid?
The InChIKey is JGMLVCAXEIUFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-15-10-6-7(16)2-3-8(10)9(12)4-5-11(13)14/h2-3,6,16H,4-5H2,1H3,(H,13,14).
What are the key properties of 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid?
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 19884844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).