3-bromo-2-methyl-1-benzothiophene

C9H7BrS — CID 821864

IUPAC3-bromo-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1Br
InChIInChI=1S/C9H7BrS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
InChIKeyWFTBGTKQMKDPOQ-UHFFFAOYSA-N
MW227.13 g/mol
LogP3.97
Rot. Bonds

About 3-bromo-2-methyl-1-benzothiophene

3-bromo-2-methyl-1-benzothiophene (PubChem CID 821864) has the molecular formula C9H7BrS and a molecular weight of 227.13 g/mol. Its IUPAC name is 3-bromo-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-methyl-1-benzothiophene
PubChem CID821864
Molecular FormulaC9H7BrS
Molecular Weight227.13 g/mol
Exact Mass225.95
IUPAC Name3-bromo-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1Br
InChIInChI=1S/C9H7BrS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
InChIKeyWFTBGTKQMKDPOQ-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 3-bromo-2-methyl-1-benzothiophene?
The IUPAC name of 3-bromo-2-methyl-1-benzothiophene (CID 821864) is 3-bromo-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-methyl-1-benzothiophene?
The canonical SMILES for 3-bromo-2-methyl-1-benzothiophene is Cc1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-2-methyl-1-benzothiophene?
The InChIKey is WFTBGTKQMKDPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3.
What are the key properties of 3-bromo-2-methyl-1-benzothiophene?
3-bromo-2-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 3-bromo-2-methyl-1-benzothiophene is sourced from PubChem (CID 821864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).