2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol

C11H13ClO3S — CID 117198468

IUPAC2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
SMILESCC(C)(O)C1Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H13ClO3S/c1-11(2,13)10-6-7-8(12)4-3-5-9(7)16(10,14)15/h3-5,10,13H,6H2,1-2H3
InChIKeyOVYLCTGVOHBCQU-UHFFFAOYSA-N
MW260.74 g/mol
LogP1.81
Rot. Bonds1

About 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol

2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol (PubChem CID 117198468) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
PubChem CID117198468
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
SMILESCC(C)(O)C1Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H13ClO3S/c1-11(2,13)10-6-7-8(12)4-3-5-9(7)16(10,14)15/h3-5,10,13H,6H2,1-2H3
InChIKeyOVYLCTGVOHBCQU-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol?
The IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol (CID 117198468) is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol is CC(C)(O)C1Cc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol?
The InChIKey is OVYLCTGVOHBCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-11(2,13)10-6-7-8(12)4-3-5-9(7)16(10,14)15/h3-5,10,13H,6H2,1-2H3.
What are the key properties of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol?
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol has a molecular weight of 260.74 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol is sourced from PubChem (CID 117198468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).