1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol

C11H12O3S — CID 117119383

IUPAC1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
SMILESCc1cccc2c1C(C(C)O)=CS2(=O)=O
InChIInChI=1S/C11H12O3S/c1-7-4-3-5-10-11(7)9(8(2)12)6-15(10,13)14/h3-6,8,12H,1-2H3
InChIKeyQDHXEVQXJRDGQZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.50
Rot. Bonds1

About 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol

1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol (PubChem CID 117119383) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
PubChem CID117119383
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
SMILESCc1cccc2c1C(C(C)O)=CS2(=O)=O
InChIInChI=1S/C11H12O3S/c1-7-4-3-5-10-11(7)9(8(2)12)6-15(10,13)14/h3-6,8,12H,1-2H3
InChIKeyQDHXEVQXJRDGQZ-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
1-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117197504
1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone
CID 117204380
1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
CID 84701326
2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol
CID 117204393
2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072887
4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117119449
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117119514
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 84701175

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
The IUPAC name of 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol (CID 117119383) is 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol is Cc1cccc2c1C(C(C)O)=CS2(=O)=O.
What is the InChIKey of 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
The InChIKey is QDHXEVQXJRDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7-4-3-5-10-11(7)9(8(2)12)6-15(10,13)14/h3-6,8,12H,1-2H3.
What are the key properties of 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol has a molecular weight of 224.28 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 117119383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).