(1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate

C11H12O4S — CID 58426241

IUPAC(1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate
SMILESCC(=O)OCC1=CC2C=CC=CC2S1(=O)=O
InChIInChI=1S/C11H12O4S/c1-8(12)15-7-10-6-9-4-2-3-5-11(9)16(10,13)14/h2-6,9,11H,7H2,1H3
InChIKeyRXLHWXAKZMWPOI-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.97
Rot. Bonds2

About (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate

(1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate (PubChem CID 58426241) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate.

Molecular Properties

Compound Name(1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate
PubChem CID58426241
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate
SMILESCC(=O)OCC1=CC2C=CC=CC2S1(=O)=O
InChIInChI=1S/C11H12O4S/c1-8(12)15-7-10-6-9-4-2-3-5-11(9)16(10,13)14/h2-6,9,11H,7H2,1H3
InChIKeyRXLHWXAKZMWPOI-UHFFFAOYSA-N
XLogP0.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate?
The IUPAC name of (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate (CID 58426241) is (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate.
What is the SMILES notation for (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate?
The canonical SMILES for (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate is CC(=O)OCC1=CC2C=CC=CC2S1(=O)=O.
What is the InChIKey of (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate?
The InChIKey is RXLHWXAKZMWPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-8(12)15-7-10-6-9-4-2-3-5-11(9)16(10,13)14/h2-6,9,11H,7H2,1H3.
What are the key properties of (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate?
(1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate has a molecular weight of 240.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3a,7a-dihydro-1-benzothiophen-2-yl)methyl acetate is sourced from PubChem (CID 58426241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).