1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one

C11H12O3S — CID 59881743

IUPAC1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)CCS2(=O)=O
InChIInChI=1S/C11H12O3S/c1-2-10(12)8-3-4-11-9(7-8)5-6-15(11,13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyDWUUJIIMNGQCSJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.61
Rot. Bonds2

About 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one (PubChem CID 59881743) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one
PubChem CID59881743
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)CCS2(=O)=O
InChIInChI=1S/C11H12O3S/c1-2-10(12)8-3-4-11-9(7-8)5-6-15(11,13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyDWUUJIIMNGQCSJ-UHFFFAOYSA-N
XLogP1.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one (CID 59881743) is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one is CCC(=O)c1ccc2c(c1)CCS2(=O)=O.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one?
The InChIKey is DWUUJIIMNGQCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-2-10(12)8-3-4-11-9(7-8)5-6-15(11,13)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one?
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one has a molecular weight of 224.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one is sourced from PubChem (CID 59881743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).