methyl 2-(2-oxopropylsulfanyl)benzoate

C11H12O3S — CID 2821914

IUPACmethyl 2-(2-oxopropylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SCC(C)=O
InChIInChI=1S/C11H12O3S/c1-8(12)7-15-10-6-4-3-5-9(10)11(13)14-2/h3-6H,7H2,1-2H3
InChIKeyLXFGVTCWUZZPHD-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-(2-oxopropylsulfanyl)benzoate

methyl 2-(2-oxopropylsulfanyl)benzoate (PubChem CID 2821914) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 2-(2-oxopropylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-oxopropylsulfanyl)benzoate
PubChem CID2821914
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl 2-(2-oxopropylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SCC(C)=O
InChIInChI=1S/C11H12O3S/c1-8(12)7-15-10-6-4-3-5-9(10)11(13)14-2/h3-6H,7H2,1-2H3
InChIKeyLXFGVTCWUZZPHD-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxopropylsulfanyl)benzoate?
The IUPAC name of methyl 2-(2-oxopropylsulfanyl)benzoate (CID 2821914) is methyl 2-(2-oxopropylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(2-oxopropylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(2-oxopropylsulfanyl)benzoate is COC(=O)c1ccccc1SCC(C)=O.
What is the InChIKey of methyl 2-(2-oxopropylsulfanyl)benzoate?
The InChIKey is LXFGVTCWUZZPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)7-15-10-6-4-3-5-9(10)11(13)14-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-(2-oxopropylsulfanyl)benzoate?
methyl 2-(2-oxopropylsulfanyl)benzoate has a molecular weight of 224.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxopropylsulfanyl)benzoate is sourced from PubChem (CID 2821914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).