2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid

C12H16O4S — CID 116853665

IUPAC2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid
SMILESCOc1cc(SCC(=O)O)c(OC)c(C)c1C
InChIInChI=1S/C12H16O4S/c1-7-8(2)12(16-4)10(5-9(7)15-3)17-6-11(13)14/h5H,6H2,1-4H3,(H,13,14)
InChIKeyQNRPYESCGLEWHA-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.50
Rot. Bonds5

About 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid

2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid (PubChem CID 116853665) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid
PubChem CID116853665
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid
SMILESCOc1cc(SCC(=O)O)c(OC)c(C)c1C
InChIInChI=1S/C12H16O4S/c1-7-8(2)12(16-4)10(5-9(7)15-3)17-6-11(13)14/h5H,6H2,1-4H3,(H,13,14)
InChIKeyQNRPYESCGLEWHA-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid (CID 116853665) is 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid is COc1cc(SCC(=O)O)c(OC)c(C)c1C.
What is the InChIKey of 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid?
The InChIKey is QNRPYESCGLEWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7-8(2)12(16-4)10(5-9(7)15-3)17-6-11(13)14/h5H,6H2,1-4H3,(H,13,14).
What are the key properties of 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid?
2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid has a molecular weight of 256.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-3,4-dimethylphenyl)sulfanylacetic acid is sourced from PubChem (CID 116853665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).