4-(2-oxopropylsulfanylmethyl)benzoic acid

C11H12O3S — CID 45293545

IUPAC4-(2-oxopropylsulfanylmethyl)benzoic acid
SMILESCC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-8(12)6-15-7-9-2-4-10(5-3-9)11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyKBXLTDUDEKGDRO-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.21
Rot. Bonds5

About 4-(2-oxopropylsulfanylmethyl)benzoic acid

4-(2-oxopropylsulfanylmethyl)benzoic acid (PubChem CID 45293545) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-(2-oxopropylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxopropylsulfanylmethyl)benzoic acid
PubChem CID45293545
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-(2-oxopropylsulfanylmethyl)benzoic acid
SMILESCC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-8(12)6-15-7-9-2-4-10(5-3-9)11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyKBXLTDUDEKGDRO-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopropylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(2-oxopropylsulfanylmethyl)benzoic acid (CID 45293545) is 4-(2-oxopropylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(2-oxopropylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(2-oxopropylsulfanylmethyl)benzoic acid is CC(=O)CSCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-oxopropylsulfanylmethyl)benzoic acid?
The InChIKey is KBXLTDUDEKGDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)6-15-7-9-2-4-10(5-3-9)11(13)14/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(2-oxopropylsulfanylmethyl)benzoic acid?
4-(2-oxopropylsulfanylmethyl)benzoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopropylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 45293545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).