2-methoxy-4-methylsulfanylbenzoic acid

C9H10O3S — CID 643329

IUPAC2-methoxy-4-methylsulfanylbenzoic acid
SMILESCOc1cc(SC)ccc1C(=O)O
InChIInChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyUOPCPHJGGRTYNC-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.12
Rot. Bonds3

About 2-methoxy-4-methylsulfanylbenzoic acid

2-methoxy-4-methylsulfanylbenzoic acid (PubChem CID 643329) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-4-methylsulfanylbenzoic acid
PubChem CID643329
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-methoxy-4-methylsulfanylbenzoic acid
SMILESCOc1cc(SC)ccc1C(=O)O
InChIInChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyUOPCPHJGGRTYNC-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylsulfanylbenzoic acid?
The IUPAC name of 2-methoxy-4-methylsulfanylbenzoic acid (CID 643329) is 2-methoxy-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-methoxy-4-methylsulfanylbenzoic acid?
The canonical SMILES for 2-methoxy-4-methylsulfanylbenzoic acid is COc1cc(SC)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-methylsulfanylbenzoic acid?
The InChIKey is UOPCPHJGGRTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11).
What are the key properties of 2-methoxy-4-methylsulfanylbenzoic acid?
2-methoxy-4-methylsulfanylbenzoic acid has a molecular weight of 198.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 643329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).