2-chloro-3-methyl-5-methylsulfanylbenzoic acid

C9H9ClO2S — CID 91881652

IUPAC2-chloro-3-methyl-5-methylsulfanylbenzoic acid
SMILESCSc1cc(C)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClO2S/c1-5-3-6(13-2)4-7(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyXBJRSEWTYBNVGP-UHFFFAOYSA-N
MW216.69 g/mol
LogP3.07
Rot. Bonds2

About 2-chloro-3-methyl-5-methylsulfanylbenzoic acid

2-chloro-3-methyl-5-methylsulfanylbenzoic acid (PubChem CID 91881652) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-5-methylsulfanylbenzoic acid
PubChem CID91881652
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-chloro-3-methyl-5-methylsulfanylbenzoic acid
SMILESCSc1cc(C)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClO2S/c1-5-3-6(13-2)4-7(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyXBJRSEWTYBNVGP-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-methylsulfanylbenzoic acid?
The IUPAC name of 2-chloro-3-methyl-5-methylsulfanylbenzoic acid (CID 91881652) is 2-chloro-3-methyl-5-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-3-methyl-5-methylsulfanylbenzoic acid?
The canonical SMILES for 2-chloro-3-methyl-5-methylsulfanylbenzoic acid is CSc1cc(C)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-methyl-5-methylsulfanylbenzoic acid?
The InChIKey is XBJRSEWTYBNVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-5-3-6(13-2)4-7(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-chloro-3-methyl-5-methylsulfanylbenzoic acid?
2-chloro-3-methyl-5-methylsulfanylbenzoic acid has a molecular weight of 216.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5-methylsulfanylbenzoic acid is sourced from PubChem (CID 91881652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).