1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone

C13H16O3S — CID 23450684

IUPAC1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone
SMILESCC(=O)C1=C(C)C2=C(C)CS(=O)(=O)C2C(C)=C1
InChIInChI=1S/C13H16O3S/c1-7-5-11(10(4)14)9(3)12-8(2)6-17(15,16)13(7)12/h5,13H,6H2,1-4H3
InChIKeyHVNCQGVEIOHPQS-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.97
Rot. Bonds1

About 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone

1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone (PubChem CID 23450684) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone
PubChem CID23450684
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone
SMILESCC(=O)C1=C(C)C2=C(C)CS(=O)(=O)C2C(C)=C1
InChIInChI=1S/C13H16O3S/c1-7-5-11(10(4)14)9(3)12-8(2)6-17(15,16)13(7)12/h5,13H,6H2,1-4H3
InChIKeyHVNCQGVEIOHPQS-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone?
The IUPAC name of 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone (CID 23450684) is 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone.
What is the SMILES notation for 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone?
The canonical SMILES for 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone is CC(=O)C1=C(C)C2=C(C)CS(=O)(=O)C2C(C)=C1.
What is the InChIKey of 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone?
The InChIKey is HVNCQGVEIOHPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-7-5-11(10(4)14)9(3)12-8(2)6-17(15,16)13(7)12/h5,13H,6H2,1-4H3.
What are the key properties of 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone?
1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone has a molecular weight of 252.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,7-trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone is sourced from PubChem (CID 23450684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).