1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol

C10H9BrO3S — CID 117120815

IUPAC1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
SMILESCC(O)C1=CS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H9BrO3S/c1-6(12)9-5-15(13,14)10-3-2-7(11)4-8(9)10/h2-6,12H,1H3
InChIKeyZHURDAFNWMWMRO-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.96
Rot. Bonds1

About 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol

1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol (PubChem CID 117120815) has the molecular formula C10H9BrO3S and a molecular weight of 289.15 g/mol. Its IUPAC name is 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
PubChem CID117120815
Molecular FormulaC10H9BrO3S
Molecular Weight289.15 g/mol
Exact Mass287.95
IUPAC Name1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
SMILESCC(O)C1=CS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H9BrO3S/c1-6(12)9-5-15(13,14)10-3-2-7(11)4-8(9)10/h2-6,12H,1H3
InChIKeyZHURDAFNWMWMRO-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117120895
3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117195547
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117196246
5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 130352017
2-bromodibenzothiophene 5,5-dioxide
CID 554821
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine
CID 117196237
3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196249
5-bromo-1,1-dioxo-1-benzothiophen-3-one
CID 90458902
5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
CID 117185046
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 139597486

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
The IUPAC name of 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol (CID 117120815) is 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol is CC(O)C1=CS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
The InChIKey is ZHURDAFNWMWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3S/c1-6(12)9-5-15(13,14)10-3-2-7(11)4-8(9)10/h2-6,12H,1H3.
What are the key properties of 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol?
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol has a molecular weight of 289.15 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 117120815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).