2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid

C12H13NO2S — CID 83919001

IUPAC2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid
SMILESCSc1ccc2cc(CC(=O)O)n(C)c2c1
InChIInChI=1S/C12H13NO2S/c1-13-9(6-12(14)15)5-8-3-4-10(16-2)7-11(8)13/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyIRAVIYHMRARPAH-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.53
Rot. Bonds3

About 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid

2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid (PubChem CID 83919001) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid
PubChem CID83919001
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid
SMILESCSc1ccc2cc(CC(=O)O)n(C)c2c1
InChIInChI=1S/C12H13NO2S/c1-13-9(6-12(14)15)5-8-3-4-10(16-2)7-11(8)13/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyIRAVIYHMRARPAH-UHFFFAOYSA-N
XLogP2.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid?
The IUPAC name of 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid (CID 83919001) is 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid is CSc1ccc2cc(CC(=O)O)n(C)c2c1.
What is the InChIKey of 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid?
The InChIKey is IRAVIYHMRARPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-13-9(6-12(14)15)5-8-3-4-10(16-2)7-11(8)13/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid?
2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid has a molecular weight of 235.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid is sourced from PubChem (CID 83919001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).