5-bromo-1-benzothiophene 1,1-dioxide

C8H5BrO2S — CID 23261743

IUPAC5-bromo-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=Cc2cc(Br)ccc21
InChIInChI=1S/C8H5BrO2S/c9-7-1-2-8-6(5-7)3-4-12(8,10)11/h1-5H
InChIKeySHMDLUBMDUJLOG-UHFFFAOYSA-N
MW245.10 g/mol
LogP2.21
Rot. Bonds

About 5-bromo-1-benzothiophene 1,1-dioxide

5-bromo-1-benzothiophene 1,1-dioxide (PubChem CID 23261743) has the molecular formula C8H5BrO2S and a molecular weight of 245.10 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-1-benzothiophene 1,1-dioxide
PubChem CID23261743
Molecular FormulaC8H5BrO2S
Molecular Weight245.10 g/mol
Exact Mass243.92
IUPAC Name5-bromo-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=Cc2cc(Br)ccc21
InChIInChI=1S/C8H5BrO2S/c9-7-1-2-8-6(5-7)3-4-12(8,10)11/h1-5H
InChIKeySHMDLUBMDUJLOG-UHFFFAOYSA-N
XLogP2.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-bromo-1-benzothiophene 1,1-dioxide (CID 23261743) is 5-bromo-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-bromo-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-bromo-1-benzothiophene 1,1-dioxide is O=S1(=O)C=Cc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-benzothiophene 1,1-dioxide?
The InChIKey is SHMDLUBMDUJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO2S/c9-7-1-2-8-6(5-7)3-4-12(8,10)11/h1-5H.
What are the key properties of 5-bromo-1-benzothiophene 1,1-dioxide?
5-bromo-1-benzothiophene 1,1-dioxide has a molecular weight of 245.10 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 23261743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).