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

C13H16O3S2 — CID 22265997

IUPAC3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
SMILESCCSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16O3S2/c1-4-17-12-9-7(10(18-12)11(15)16)5-13(2,3)6-8(9)14/h4-6H2,1-3H3,(H,15,16)
InChIKeyXWKURGQDEWCIIZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.71
Rot. Bonds3

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

3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid (PubChem CID 22265997) has the molecular formula C13H16O3S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
PubChem CID22265997
Molecular FormulaC13H16O3S2
Molecular Weight284.40 g/mol
Exact Mass284.05
IUPAC Name3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
SMILESCCSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16O3S2/c1-4-17-12-9-7(10(18-12)11(15)16)5-13(2,3)6-8(9)14/h4-6H2,1-3H3,(H,15,16)
InChIKeyXWKURGQDEWCIIZ-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid (CID 22265997) is 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid is CCSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
The InChIKey is XWKURGQDEWCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S2/c1-4-17-12-9-7(10(18-12)11(15)16)5-13(2,3)6-8(9)14/h4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid?
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 22265997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).