2-(4-methoxyphenyl)-2-sulfanylacetic acid

C9H10O3S — CID 14568776

IUPAC2-(4-methoxyphenyl)-2-sulfanylacetic acid
SMILESCOc1ccc(C(S)C(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-12-7-4-2-6(3-5-7)8(13)9(10)11/h2-5,8,13H,1H3,(H,10,11)
InChIKeyOPDKTKZGISMXBJ-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.75
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-sulfanylacetic acid

2-(4-methoxyphenyl)-2-sulfanylacetic acid (PubChem CID 14568776) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-sulfanylacetic acid
PubChem CID14568776
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(4-methoxyphenyl)-2-sulfanylacetic acid
SMILESCOc1ccc(C(S)C(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-12-7-4-2-6(3-5-7)8(13)9(10)11/h2-5,8,13H,1H3,(H,10,11)
InChIKeyOPDKTKZGISMXBJ-UHFFFAOYSA-N
XLogP1.75
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-sulfanylacetic acid?
The IUPAC name of 2-(4-methoxyphenyl)-2-sulfanylacetic acid (CID 14568776) is 2-(4-methoxyphenyl)-2-sulfanylacetic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-sulfanylacetic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2-sulfanylacetic acid is COc1ccc(C(S)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-sulfanylacetic acid?
The InChIKey is OPDKTKZGISMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-7-4-2-6(3-5-7)8(13)9(10)11/h2-5,8,13H,1H3,(H,10,11).
What are the key properties of 2-(4-methoxyphenyl)-2-sulfanylacetic acid?
2-(4-methoxyphenyl)-2-sulfanylacetic acid has a molecular weight of 198.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-sulfanylacetic acid is sourced from PubChem (CID 14568776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).