6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

C11H14OS2 — CID 2820222

IUPAC6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1scc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H14OS2/c1-11(2)4-7-6-14-10(13-3)9(7)8(12)5-11/h6H,4-5H2,1-3H3
InChIKeyYPIRDYZTVBKCEL-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.63
Rot. Bonds1

About 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820222) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820222
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1scc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H14OS2/c1-11(2)4-7-6-14-10(13-3)9(7)8(12)5-11/h6H,4-5H2,1-3H3
InChIKeyYPIRDYZTVBKCEL-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820222) is 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1scc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YPIRDYZTVBKCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-11(2)4-7-6-14-10(13-3)9(7)8(12)5-11/h6H,4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 226.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).