2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol

C11H12O3S — CID 117205228

IUPAC2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol
SMILESCC1=CS(=O)(=O)c2c(CCO)cccc21
InChIInChI=1S/C11H12O3S/c1-8-7-15(13,14)11-9(5-6-12)3-2-4-10(8)11/h2-4,7,12H,5-6H2,1H3
InChIKeyBCOVTPFFJNUWRU-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.37
Rot. Bonds2

About 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol

2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol (PubChem CID 117205228) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol
PubChem CID117205228
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol
SMILESCC1=CS(=O)(=O)c2c(CCO)cccc21
InChIInChI=1S/C11H12O3S/c1-8-7-15(13,14)11-9(5-6-12)3-2-4-10(8)11/h2-4,7,12H,5-6H2,1H3
InChIKeyBCOVTPFFJNUWRU-UHFFFAOYSA-N
XLogP1.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol (CID 117205228) is 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol is CC1=CS(=O)(=O)c2c(CCO)cccc21.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol?
The InChIKey is BCOVTPFFJNUWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8-7-15(13,14)11-9(5-6-12)3-2-4-10(8)11/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol?
2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol has a molecular weight of 224.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)ethanol is sourced from PubChem (CID 117205228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).