2-(4-methylsulfanylphenoxy)acetic acid

C9H10O3S — CID 5084290

IUPAC2-(4-methylsulfanylphenoxy)acetic acid
SMILESCSc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-13-8-4-2-7(3-5-8)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyOVKQUYSTJGUONY-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.87
Rot. Bonds4

About 2-(4-methylsulfanylphenoxy)acetic acid

2-(4-methylsulfanylphenoxy)acetic acid (PubChem CID 5084290) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenoxy)acetic acid
PubChem CID5084290
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(4-methylsulfanylphenoxy)acetic acid
SMILESCSc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-13-8-4-2-7(3-5-8)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyOVKQUYSTJGUONY-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenoxy)acetic acid?
The IUPAC name of 2-(4-methylsulfanylphenoxy)acetic acid (CID 5084290) is 2-(4-methylsulfanylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenoxy)acetic acid?
The canonical SMILES for 2-(4-methylsulfanylphenoxy)acetic acid is CSc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenoxy)acetic acid?
The InChIKey is OVKQUYSTJGUONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-13-8-4-2-7(3-5-8)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methylsulfanylphenoxy)acetic acid?
2-(4-methylsulfanylphenoxy)acetic acid has a molecular weight of 198.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenoxy)acetic acid is sourced from PubChem (CID 5084290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).