6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid

C12H14O3S2 — CID 2819767

IUPAC6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
SMILESCSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyXOXHNCQEJNHCDW-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.32
Rot. Bonds2

About 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid

6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid (PubChem CID 2819767) has the molecular formula C12H14O3S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
PubChem CID2819767
Molecular FormulaC12H14O3S2
Molecular Weight270.37 g/mol
Exact Mass270.04
IUPAC Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
SMILESCSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyXOXHNCQEJNHCDW-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid (CID 2819767) is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid is CSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
The InChIKey is XOXHNCQEJNHCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 2819767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).