5-bromo-1-benzothiophene 1-oxide

C8H5BrOS — CID 123325693

IUPAC5-bromo-1-benzothiophene 1-oxide
SMILESO=S1C=Cc2cc(Br)ccc21
InChIInChI=1S/C8H5BrOS/c9-7-1-2-8-6(5-7)3-4-11(8)10/h1-5H
InChIKeyRRLGTNLAEYMUDF-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.54
Rot. Bonds

About 5-bromo-1-benzothiophene 1-oxide

5-bromo-1-benzothiophene 1-oxide (PubChem CID 123325693) has the molecular formula C8H5BrOS and a molecular weight of 229.10 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name5-bromo-1-benzothiophene 1-oxide
PubChem CID123325693
Molecular FormulaC8H5BrOS
Molecular Weight229.10 g/mol
Exact Mass227.92
IUPAC Name5-bromo-1-benzothiophene 1-oxide
SMILESO=S1C=Cc2cc(Br)ccc21
InChIInChI=1S/C8H5BrOS/c9-7-1-2-8-6(5-7)3-4-11(8)10/h1-5H
InChIKeyRRLGTNLAEYMUDF-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Bromo-1lambda6-benzothiophene-1,1-dione
CID 97582
5-Bromo-1lambda6-benzothiophene-1,1-dione
CID 23261743
3-Bromobenzothiophene sulfoxide
CID 5463323
6-Bromobenzo[b]thiophene 1,1-dioxide
CID 69998607
2-Bromodibenzothiophene 5,5-dioxide
CID 554821
p-Bromophenyl styryl sulfone
CID 5369347
5-Bromo-2,3-dihydro-1-benzothiophene
CID 12341513
5-Bromo-2-methylbenzo[b]thiophene-1,1-dioxide
CID 12346297
5-Bromo-2,3-dihydro-1lambda6-benzothiophene-1,1-dione
CID 12352700
6-bromo-3,4-dihydro-2H-1-benzothiopyran
CID 19702076
7-Bromo-2,3,4,5-tetrahydro-1-benzothiepin
CID 19935454
7-Bromo-2,3-dihydro-1lambda6-benzothiophene-1,1-dione
CID 21341970

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene 1-oxide?
The IUPAC name of 5-bromo-1-benzothiophene 1-oxide (CID 123325693) is 5-bromo-1-benzothiophene 1-oxide.
What is the SMILES notation for 5-bromo-1-benzothiophene 1-oxide?
The canonical SMILES for 5-bromo-1-benzothiophene 1-oxide is O=S1C=Cc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-benzothiophene 1-oxide?
The InChIKey is RRLGTNLAEYMUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrOS/c9-7-1-2-8-6(5-7)3-4-11(8)10/h1-5H.
What are the key properties of 5-bromo-1-benzothiophene 1-oxide?
5-bromo-1-benzothiophene 1-oxide has a molecular weight of 229.10 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene 1-oxide is sourced from PubChem (CID 123325693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).