3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid

C11H14O4S2 — CID 107112693

IUPAC3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1SCCS(C)(=O)=O
InChIInChI=1S/C11H14O4S2/c1-8-4-3-5-9(11(12)13)10(8)16-6-7-17(2,14)15/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyASIPUESSOUCRIQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.83
Rot. Bonds5

About 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid

3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid (PubChem CID 107112693) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
PubChem CID107112693
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Name3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1SCCS(C)(=O)=O
InChIInChI=1S/C11H14O4S2/c1-8-4-3-5-9(11(12)13)10(8)16-6-7-17(2,14)15/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyASIPUESSOUCRIQ-UHFFFAOYSA-N
XLogP1.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid?
The IUPAC name of 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid (CID 107112693) is 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid?
The canonical SMILES for 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid is Cc1cccc(C(=O)O)c1SCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid?
The InChIKey is ASIPUESSOUCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-8-4-3-5-9(11(12)13)10(8)16-6-7-17(2,14)15/h3-5H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid?
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid is sourced from PubChem (CID 107112693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).