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

C13H16O3S — CID 79428432

IUPAC3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one
SMILESCCC(C(C)=O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16O3S/c1-3-10(9(2)14)12-8-17(15,16)13-7-5-4-6-11(12)13/h4-7,10,12H,3,8H2,1-2H3
InChIKeyUPQXHBFPDUNWRB-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.17
Rot. Bonds3

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

3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one (PubChem CID 79428432) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one
PubChem CID79428432
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one
SMILESCCC(C(C)=O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16O3S/c1-3-10(9(2)14)12-8-17(15,16)13-7-5-4-6-11(12)13/h4-7,10,12H,3,8H2,1-2H3
InChIKeyUPQXHBFPDUNWRB-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one (CID 79428432) is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one is CCC(C(C)=O)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one?
The InChIKey is UPQXHBFPDUNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-10(9(2)14)12-8-17(15,16)13-7-5-4-6-11(12)13/h4-7,10,12H,3,8H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one?
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one is sourced from PubChem (CID 79428432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).