4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid

C11H12O4S — CID 12865618

IUPAC4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid
SMILESCOC(=O)C(CC(=O)O)Sc1ccccc1
InChIInChI=1S/C11H12O4S/c1-15-11(14)9(7-10(12)13)16-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)
InChIKeyQXUYFYYETZPSNZ-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.79
Rot. Bonds5

About 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid

4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid (PubChem CID 12865618) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid
PubChem CID12865618
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid
SMILESCOC(=O)C(CC(=O)O)Sc1ccccc1
InChIInChI=1S/C11H12O4S/c1-15-11(14)9(7-10(12)13)16-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)
InChIKeyQXUYFYYETZPSNZ-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Phenylthio)acetic acid
CID 59541
3-(Phenylthio)propanoic acid
CID 222492
17277-58-6
CID 123375
4-(Phenylthio)butanoic acid
CID 97324
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
2-(Phenylsulfanyl)propanoic acid
CID 271499
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
4-Benzenesulfonyl-butyric acid
CID 6499590
3-(4-Fluorophenylthio)propanoic acid
CID 2778889

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid?
The IUPAC name of 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid (CID 12865618) is 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid.
What is the SMILES notation for 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid?
The canonical SMILES for 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid is COC(=O)C(CC(=O)O)Sc1ccccc1.
What is the InChIKey of 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid?
The InChIKey is QXUYFYYETZPSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-15-11(14)9(7-10(12)13)16-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13).
What are the key properties of 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid?
4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxo-3-phenylsulfanylbutanoic acid is sourced from PubChem (CID 12865618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).