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

C12H16O3S — CID 57437428

IUPAC3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
SMILESCOc1sc(C(=O)O)c2c1CC(C)(C)CC2
InChIInChI=1S/C12H16O3S/c1-12(2)5-4-7-8(6-12)11(15-3)16-9(7)10(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyCQSPMBBTEZSULR-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.97
Rot. Bonds2

About 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid

3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid (PubChem CID 57437428) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
PubChem CID57437428
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid
SMILESCOc1sc(C(=O)O)c2c1CC(C)(C)CC2
InChIInChI=1S/C12H16O3S/c1-12(2)5-4-7-8(6-12)11(15-3)16-9(7)10(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyCQSPMBBTEZSULR-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid (CID 57437428) is 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid is COc1sc(C(=O)O)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
The InChIKey is CQSPMBBTEZSULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2)5-4-7-8(6-12)11(15-3)16-9(7)10(13)14/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid?
3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid has a molecular weight of 240.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 57437428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).