2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one

C11H12O3S — CID 70866256

IUPAC2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one
SMILESCc1ccc2c(c1)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C11H12O3S/c1-7-4-5-8-9(6-7)15(13,14)11(2,3)10(8)12/h4-6H,1-3H3
InChIKeyGHIPQOIWVFQPDI-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.74
Rot. Bonds

About 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one

2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 70866256) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one
PubChem CID70866256
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one
SMILESCc1ccc2c(c1)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C11H12O3S/c1-7-4-5-8-9(6-7)15(13,14)11(2,3)10(8)12/h4-6H,1-3H3
InChIKeyGHIPQOIWVFQPDI-UHFFFAOYSA-N
XLogP1.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one (CID 70866256) is 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one is Cc1ccc2c(c1)S(=O)(=O)C(C)(C)C2=O.
What is the InChIKey of 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is GHIPQOIWVFQPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7-4-5-8-9(6-7)15(13,14)11(2,3)10(8)12/h4-6H,1-3H3.
What are the key properties of 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one?
2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 224.28 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 70866256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).