2-(3-methoxyphenyl)sulfanylacetic acid

C9H10O3S — CID 820084

IUPAC2-(3-methoxyphenyl)sulfanylacetic acid
SMILESCOc1cccc(SCC(=O)O)c1
InChIInChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyLMSQEBMMWJHLQK-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.87
Rot. Bonds4

About 2-(3-methoxyphenyl)sulfanylacetic acid

2-(3-methoxyphenyl)sulfanylacetic acid (PubChem CID 820084) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanylacetic acid
PubChem CID820084
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(3-methoxyphenyl)sulfanylacetic acid
SMILESCOc1cccc(SCC(=O)O)c1
InChIInChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyLMSQEBMMWJHLQK-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-(3-methoxyphenyl)sulfanylacetic acid?
The IUPAC name of 2-(3-methoxyphenyl)sulfanylacetic acid (CID 820084) is 2-(3-methoxyphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanylacetic acid is COc1cccc(SCC(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanylacetic acid?
The InChIKey is LMSQEBMMWJHLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(3-methoxyphenyl)sulfanylacetic acid?
2-(3-methoxyphenyl)sulfanylacetic 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-(3-methoxyphenyl)sulfanylacetic acid is sourced from PubChem (CID 820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).