4-(3-oxobutan-2-ylsulfanyl)benzoic acid

C11H12O3S — CID 82365754

IUPAC4-(3-oxobutan-2-ylsulfanyl)benzoic acid
SMILESCC(=O)C(C)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-7(12)8(2)15-10-5-3-9(4-6-10)11(13)14/h3-6,8H,1-2H3,(H,13,14)
InChIKeyVFLRTOBOWNFBTJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.45
Rot. Bonds4

About 4-(3-oxobutan-2-ylsulfanyl)benzoic acid

4-(3-oxobutan-2-ylsulfanyl)benzoic acid (PubChem CID 82365754) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-(3-oxobutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxobutan-2-ylsulfanyl)benzoic acid
PubChem CID82365754
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-(3-oxobutan-2-ylsulfanyl)benzoic acid
SMILESCC(=O)C(C)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-7(12)8(2)15-10-5-3-9(4-6-10)11(13)14/h3-6,8H,1-2H3,(H,13,14)
InChIKeyVFLRTOBOWNFBTJ-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82164508
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3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
CID 21236602
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167
ethane-1,1-diol;terephthalic acid
CID 68971815
acetic acid;terephthalic acid
CID 158530154
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22780080
4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
CID 18350730
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 4-(3-oxobutan-2-ylsulfanyl)benzoic acid (CID 82365754) is 4-(3-oxobutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(3-oxobutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-(3-oxobutan-2-ylsulfanyl)benzoic acid is CC(=O)C(C)Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-oxobutan-2-ylsulfanyl)benzoic acid?
The InChIKey is VFLRTOBOWNFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7(12)8(2)15-10-5-3-9(4-6-10)11(13)14/h3-6,8H,1-2H3,(H,13,14).
What are the key properties of 4-(3-oxobutan-2-ylsulfanyl)benzoic acid?
4-(3-oxobutan-2-ylsulfanyl)benzoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 82365754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).