2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol

C11H12O4S — CID 117120223

IUPAC2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol
SMILESCC(C)(O)C1=Cc2c(O)cccc2S1(=O)=O
InChIInChI=1S/C11H12O4S/c1-11(2,13)10-6-7-8(12)4-3-5-9(7)16(10,14)15/h3-6,12-13H,1-2H3
InChIKeyHSCGMOFEWIMQQH-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.29
Rot. Bonds1

About 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol

2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol (PubChem CID 117120223) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol
PubChem CID117120223
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol
SMILESCC(C)(O)C1=Cc2c(O)cccc2S1(=O)=O
InChIInChI=1S/C11H12O4S/c1-11(2,13)10-6-7-8(12)4-3-5-9(7)16(10,14)15/h3-6,12-13H,1-2H3
InChIKeyHSCGMOFEWIMQQH-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol (CID 117120223) is 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol is CC(C)(O)C1=Cc2c(O)cccc2S1(=O)=O.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol?
The InChIKey is HSCGMOFEWIMQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-11(2,13)10-6-7-8(12)4-3-5-9(7)16(10,14)15/h3-6,12-13H,1-2H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol?
2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol has a molecular weight of 240.28 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-1,1-dioxo-1-benzothiophen-4-ol is sourced from PubChem (CID 117120223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).