2-methylsulfanylbenzoic acid

C8H8O2S — CID 19498

IUPAC2-methylsulfanylbenzoic acid
SMILESCSc1ccccc1C(=O)O
InChIInChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyLWJQGKJCZOGGPJ-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.11
Rot. Bonds2

About 2-methylsulfanylbenzoic acid

2-methylsulfanylbenzoic acid (PubChem CID 19498) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-methylsulfanylbenzoic acid
PubChem CID19498
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name2-methylsulfanylbenzoic acid
SMILESCSc1ccccc1C(=O)O
InChIInChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyLWJQGKJCZOGGPJ-UHFFFAOYSA-N
XLogP2.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbenzoic acid?
The IUPAC name of 2-methylsulfanylbenzoic acid (CID 19498) is 2-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-methylsulfanylbenzoic acid?
The canonical SMILES for 2-methylsulfanylbenzoic acid is CSc1ccccc1C(=O)O.
What is the InChIKey of 2-methylsulfanylbenzoic acid?
The InChIKey is LWJQGKJCZOGGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10).
What are the key properties of 2-methylsulfanylbenzoic acid?
2-methylsulfanylbenzoic acid has a molecular weight of 168.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbenzoic acid is sourced from PubChem (CID 19498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).