3-bromo-4,5,6,7-tetrahydro-1-benzothiophene

C8H9BrS — CID 67257470

IUPAC3-bromo-4,5,6,7-tetrahydro-1-benzothiophene
SMILESBrc1csc2c1CCCC2
InChIInChI=1S/C8H9BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h5H,1-4H2
InChIKeyTVYQEDUVSABWTO-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.39
Rot. Bonds

About 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene

3-bromo-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 67257470) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID67257470
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name3-bromo-4,5,6,7-tetrahydro-1-benzothiophene
SMILESBrc1csc2c1CCCC2
InChIInChI=1S/C8H9BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h5H,1-4H2
InChIKeyTVYQEDUVSABWTO-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene (CID 67257470) is 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene is Brc1csc2c1CCCC2.
What is the InChIKey of 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is TVYQEDUVSABWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h5H,1-4H2.
What are the key properties of 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene?
3-bromo-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 217.13 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 67257470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).