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

C11H14O2S2 — CID 2820291

IUPAC6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCS(=O)c1scc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H14O2S2/c1-11(2)4-7-6-14-10(15(3)13)9(7)8(12)5-11/h6H,4-5H2,1-3H3
InChIKeyLBCVKVVVAUJYPO-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.64
Rot. Bonds1

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

6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820291) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820291
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCS(=O)c1scc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H14O2S2/c1-11(2)4-7-6-14-10(15(3)13)9(7)8(12)5-11/h6H,4-5H2,1-3H3
InChIKeyLBCVKVVVAUJYPO-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820291) is 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one is CS(=O)c1scc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is LBCVKVVVAUJYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-11(2)4-7-6-14-10(15(3)13)9(7)8(12)5-11/h6H,4-5H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 242.36 g/mol, XLogP of 2.64, 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-methylsulfinyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).