4-bromo-5-methyl-1-benzothiophene

C9H7BrS — CID 119087972

IUPAC4-bromo-5-methyl-1-benzothiophene
SMILESCc1ccc2sccc2c1Br
InChIInChI=1S/C9H7BrS/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5H,1H3
InChIKeyZRCPVCFKNJSSGJ-UHFFFAOYSA-N
MW227.13 g/mol
LogP3.97
Rot. Bonds

About 4-bromo-5-methyl-1-benzothiophene

4-bromo-5-methyl-1-benzothiophene (PubChem CID 119087972) has the molecular formula C9H7BrS and a molecular weight of 227.13 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-5-methyl-1-benzothiophene
PubChem CID119087972
Molecular FormulaC9H7BrS
Molecular Weight227.13 g/mol
Exact Mass225.95
IUPAC Name4-bromo-5-methyl-1-benzothiophene
SMILESCc1ccc2sccc2c1Br
InChIInChI=1S/C9H7BrS/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5H,1H3
InChIKeyZRCPVCFKNJSSGJ-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-benzothiophene?
The IUPAC name of 4-bromo-5-methyl-1-benzothiophene (CID 119087972) is 4-bromo-5-methyl-1-benzothiophene.
What is the SMILES notation for 4-bromo-5-methyl-1-benzothiophene?
The canonical SMILES for 4-bromo-5-methyl-1-benzothiophene is Cc1ccc2sccc2c1Br.
What is the InChIKey of 4-bromo-5-methyl-1-benzothiophene?
The InChIKey is ZRCPVCFKNJSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrS/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5H,1H3.
What are the key properties of 4-bromo-5-methyl-1-benzothiophene?
4-bromo-5-methyl-1-benzothiophene has a molecular weight of 227.13 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-benzothiophene is sourced from PubChem (CID 119087972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).