6-bromo-1,1-dioxo-1-benzothiophen-3-one

C8H5BrO3S — CID 56594108

IUPAC6-bromo-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C8H5BrO3S/c9-5-1-2-6-7(10)4-13(11,12)8(6)3-5/h1-3H,4H2
InChIKeyQTXHBBJTEIPETO-UHFFFAOYSA-N
MW261.10 g/mol
LogP1.42
Rot. Bonds

About 6-bromo-1,1-dioxo-1-benzothiophen-3-one

6-bromo-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 56594108) has the molecular formula C8H5BrO3S and a molecular weight of 261.10 g/mol. Its IUPAC name is 6-bromo-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-1,1-dioxo-1-benzothiophen-3-one
PubChem CID56594108
Molecular FormulaC8H5BrO3S
Molecular Weight261.10 g/mol
Exact Mass259.91
IUPAC Name6-bromo-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C8H5BrO3S/c9-5-1-2-6-7(10)4-13(11,12)8(6)3-5/h1-3H,4H2
InChIKeyQTXHBBJTEIPETO-UHFFFAOYSA-N
XLogP1.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzo(b)thiophene-3(2H)-one 1,1-dioxide
CID 70780
5-Bromo-2,3-dihydro-1-benzothiophen-3-one
CID 10799399
6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
CID 44143824
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
2-Methyl-2,3-dihydro-1lambda6-benzothiophene-1,1,3-trione
CID 12330800
1-(4-Bromophenyl)-2-tosylethanone
CID 281446
1-(4-Bromophenyl)-2-(phenylsulfonyl)ethanone
CID 689074
1-(4-Bromophenyl)-3-(phenylsulfonyl)propan-1-one
CID 44437634
4-Bromo-2-(methylsulfonyl)benzaldehyde
CID 2761076
1-(4-Bromophenyl)-3-((4-methylphenyl)sulfonyl)-1-propanone
CID 4176145
6-bromo-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
CID 43167539
3-Bromo-1,1-dioxothiochromen-4-one
CID 12741909

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-1,1-dioxo-1-benzothiophen-3-one (CID 56594108) is 6-bromo-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-1,1-dioxo-1-benzothiophen-3-one is O=C1CS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is QTXHBBJTEIPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO3S/c9-5-1-2-6-7(10)4-13(11,12)8(6)3-5/h1-3H,4H2.
What are the key properties of 6-bromo-1,1-dioxo-1-benzothiophen-3-one?
6-bromo-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 261.10 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 56594108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).