1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol

C11H14O3S — CID 117201778

IUPAC1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
SMILESCc1ccc2c(c1)C(C(C)O)CS2(=O)=O
InChIInChI=1S/C11H14O3S/c1-7-3-4-11-9(5-7)10(8(2)12)6-15(11,13)14/h3-5,8,10,12H,6H2,1-2H3
InChIKeyJKRCNUJNEMUGAG-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.25
Rot. Bonds1

About 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol

1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol (PubChem CID 117201778) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
PubChem CID117201778
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
SMILESCc1ccc2c(c1)C(C(C)O)CS2(=O)=O
InChIInChI=1S/C11H14O3S/c1-7-3-4-11-9(5-7)10(8(2)12)6-15(11,13)14/h3-5,8,10,12H,6H2,1-2H3
InChIKeyJKRCNUJNEMUGAG-UHFFFAOYSA-N
XLogP1.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol?
The IUPAC name of 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol (CID 117201778) is 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol is Cc1ccc2c(c1)C(C(C)O)CS2(=O)=O.
What is the InChIKey of 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol?
The InChIKey is JKRCNUJNEMUGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7-3-4-11-9(5-7)10(8(2)12)6-15(11,13)14/h3-5,8,10,12H,6H2,1-2H3.
What are the key properties of 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol?
1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol has a molecular weight of 226.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 117201778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).