2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid

C11H12O2S — CID 82395304

IUPAC2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid
SMILESCC1Cc2c(CC(=O)O)cccc2S1
InChIInChI=1S/C11H12O2S/c1-7-5-9-8(6-11(12)13)3-2-4-10(9)14-7/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKeyMHXPOHVNRCGLQW-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.35
Rot. Bonds2

About 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid

2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid (PubChem CID 82395304) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid
PubChem CID82395304
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid
SMILESCC1Cc2c(CC(=O)O)cccc2S1
InChIInChI=1S/C11H12O2S/c1-7-5-9-8(6-11(12)13)3-2-4-10(9)14-7/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKeyMHXPOHVNRCGLQW-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid (CID 82395304) is 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid is CC1Cc2c(CC(=O)O)cccc2S1.
What is the InChIKey of 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid?
The InChIKey is MHXPOHVNRCGLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-7-5-9-8(6-11(12)13)3-2-4-10(9)14-7/h2-4,7H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid?
2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid has a molecular weight of 208.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)acetic acid is sourced from PubChem (CID 82395304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).