2-bromo-7-fluoro-3-methyl-1-benzothiophene

C9H6BrFS — CID 131080274

IUPAC2-bromo-7-fluoro-3-methyl-1-benzothiophene
SMILESCc1c(Br)sc2c(F)cccc12
InChIInChI=1S/C9H6BrFS/c1-5-6-3-2-4-7(11)8(6)12-9(5)10/h2-4H,1H3
InChIKeyDQIBMWYPTCJLIW-UHFFFAOYSA-N
MW245.12 g/mol
LogP4.11
Rot. Bonds

About 2-bromo-7-fluoro-3-methyl-1-benzothiophene

2-bromo-7-fluoro-3-methyl-1-benzothiophene (PubChem CID 131080274) has the molecular formula C9H6BrFS and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-7-fluoro-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-7-fluoro-3-methyl-1-benzothiophene
PubChem CID131080274
Molecular FormulaC9H6BrFS
Molecular Weight245.12 g/mol
Exact Mass243.94
IUPAC Name2-bromo-7-fluoro-3-methyl-1-benzothiophene
SMILESCc1c(Br)sc2c(F)cccc12
InChIInChI=1S/C9H6BrFS/c1-5-6-3-2-4-7(11)8(6)12-9(5)10/h2-4H,1H3
InChIKeyDQIBMWYPTCJLIW-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-fluoro-3-methyl-1-benzothiophene?
The IUPAC name of 2-bromo-7-fluoro-3-methyl-1-benzothiophene (CID 131080274) is 2-bromo-7-fluoro-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-bromo-7-fluoro-3-methyl-1-benzothiophene?
The canonical SMILES for 2-bromo-7-fluoro-3-methyl-1-benzothiophene is Cc1c(Br)sc2c(F)cccc12.
What is the InChIKey of 2-bromo-7-fluoro-3-methyl-1-benzothiophene?
The InChIKey is DQIBMWYPTCJLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFS/c1-5-6-3-2-4-7(11)8(6)12-9(5)10/h2-4H,1H3.
What are the key properties of 2-bromo-7-fluoro-3-methyl-1-benzothiophene?
2-bromo-7-fluoro-3-methyl-1-benzothiophene has a molecular weight of 245.12 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-fluoro-3-methyl-1-benzothiophene is sourced from PubChem (CID 131080274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).