6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid

C11H14O2S — CID 83680915

IUPAC6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
SMILESCC1(C)CCc2csc(C(=O)O)c2C1
InChIInChI=1S/C11H14O2S/c1-11(2)4-3-7-6-14-9(10(12)13)8(7)5-11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyQFGYBVZGMVOSQG-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.96
Rot. Bonds1

About 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid

6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid (PubChem CID 83680915) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
PubChem CID83680915
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
SMILESCC1(C)CCc2csc(C(=O)O)c2C1
InChIInChI=1S/C11H14O2S/c1-11(2)4-3-7-6-14-9(10(12)13)8(7)5-11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyQFGYBVZGMVOSQG-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid (CID 83680915) is 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid is CC1(C)CCc2csc(C(=O)O)c2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
The InChIKey is QFGYBVZGMVOSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2)4-3-7-6-14-9(10(12)13)8(7)5-11/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid has a molecular weight of 210.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-4H-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 83680915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).