2-(3,4-dimethoxyphenyl)sulfanylacetic acid

C10H12O4S — CID 725038

IUPAC2-(3,4-dimethoxyphenyl)sulfanylacetic acid
SMILESCOc1ccc(SCC(=O)O)cc1OC
InChIInChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyANVXBTSSFGHHBD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.88
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)sulfanylacetic acid

2-(3,4-dimethoxyphenyl)sulfanylacetic acid (PubChem CID 725038) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanylacetic acid
PubChem CID725038
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanylacetic acid
SMILESCOc1ccc(SCC(=O)O)cc1OC
InChIInChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyANVXBTSSFGHHBD-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanylacetic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanylacetic acid (CID 725038) is 2-(3,4-dimethoxyphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanylacetic acid is COc1ccc(SCC(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanylacetic acid?
The InChIKey is ANVXBTSSFGHHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanylacetic acid?
2-(3,4-dimethoxyphenyl)sulfanylacetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanylacetic acid is sourced from PubChem (CID 725038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).