3-bromo-4,5-dimethyl-1-benzothiophene

C10H9BrS — CID 82387657

IUPAC3-bromo-4,5-dimethyl-1-benzothiophene
SMILESCc1ccc2scc(Br)c2c1C
InChIInChI=1S/C10H9BrS/c1-6-3-4-9-10(7(6)2)8(11)5-12-9/h3-5H,1-2H3
InChIKeyAFNZPNDKOQGWPD-UHFFFAOYSA-N
MW241.15 g/mol
LogP4.28
Rot. Bonds

About 3-bromo-4,5-dimethyl-1-benzothiophene

3-bromo-4,5-dimethyl-1-benzothiophene (PubChem CID 82387657) has the molecular formula C10H9BrS and a molecular weight of 241.15 g/mol. Its IUPAC name is 3-bromo-4,5-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-4,5-dimethyl-1-benzothiophene
PubChem CID82387657
Molecular FormulaC10H9BrS
Molecular Weight241.15 g/mol
Exact Mass239.96
IUPAC Name3-bromo-4,5-dimethyl-1-benzothiophene
SMILESCc1ccc2scc(Br)c2c1C
InChIInChI=1S/C10H9BrS/c1-6-3-4-9-10(7(6)2)8(11)5-12-9/h3-5H,1-2H3
InChIKeyAFNZPNDKOQGWPD-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5-dimethyl-1-benzothiophene?
The IUPAC name of 3-bromo-4,5-dimethyl-1-benzothiophene (CID 82387657) is 3-bromo-4,5-dimethyl-1-benzothiophene.
What is the SMILES notation for 3-bromo-4,5-dimethyl-1-benzothiophene?
The canonical SMILES for 3-bromo-4,5-dimethyl-1-benzothiophene is Cc1ccc2scc(Br)c2c1C.
What is the InChIKey of 3-bromo-4,5-dimethyl-1-benzothiophene?
The InChIKey is AFNZPNDKOQGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS/c1-6-3-4-9-10(7(6)2)8(11)5-12-9/h3-5H,1-2H3.
What are the key properties of 3-bromo-4,5-dimethyl-1-benzothiophene?
3-bromo-4,5-dimethyl-1-benzothiophene has a molecular weight of 241.15 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dimethyl-1-benzothiophene is sourced from PubChem (CID 82387657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).