4-methyl-2-methylsulfanylbenzoic acid

C9H10O2S — CID 54152078

IUPAC4-methyl-2-methylsulfanylbenzoic acid
SMILESCSc1cc(C)ccc1C(=O)O
InChIInChI=1S/C9H10O2S/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKeyOILGTXWBDXWBIK-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.42
Rot. Bonds2

About 4-methyl-2-methylsulfanylbenzoic acid

4-methyl-2-methylsulfanylbenzoic acid (PubChem CID 54152078) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-methyl-2-methylsulfanylbenzoic acid
PubChem CID54152078
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name4-methyl-2-methylsulfanylbenzoic acid
SMILESCSc1cc(C)ccc1C(=O)O
InChIInChI=1S/C9H10O2S/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKeyOILGTXWBDXWBIK-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-methyl-2-methylsulfanylbenzoic acid (CID 54152078) is 4-methyl-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-methyl-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-methyl-2-methylsulfanylbenzoic acid is CSc1cc(C)ccc1C(=O)O.
What is the InChIKey of 4-methyl-2-methylsulfanylbenzoic acid?
The InChIKey is OILGTXWBDXWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11).
What are the key properties of 4-methyl-2-methylsulfanylbenzoic acid?
4-methyl-2-methylsulfanylbenzoic acid has a molecular weight of 182.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 54152078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).