4-bromo-7-deuterio-1-benzothiophene

C8H5BrS — CID 175846645

IUPAC4-bromo-7-deuterio-1-benzothiophene
SMILES[2H]c1ccc(Br)c2ccsc12
InChIInChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H/i3D
InChIKeyQPBSEYFVZDMBFW-WFVSFCRTSA-N
MW214.11 g/mol
LogP3.66
Rot. Bonds

About 4-bromo-7-deuterio-1-benzothiophene

4-bromo-7-deuterio-1-benzothiophene (PubChem CID 175846645) has the molecular formula C8H5BrS and a molecular weight of 214.11 g/mol. Its IUPAC name is 4-bromo-7-deuterio-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-7-deuterio-1-benzothiophene
PubChem CID175846645
Molecular FormulaC8H5BrS
Molecular Weight214.11 g/mol
Exact Mass212.94
IUPAC Name4-bromo-7-deuterio-1-benzothiophene
SMILES[2H]c1ccc(Br)c2ccsc12
InChIInChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H/i3D
InChIKeyQPBSEYFVZDMBFW-WFVSFCRTSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-deuterio-1-benzothiophene?
The IUPAC name of 4-bromo-7-deuterio-1-benzothiophene (CID 175846645) is 4-bromo-7-deuterio-1-benzothiophene.
What is the SMILES notation for 4-bromo-7-deuterio-1-benzothiophene?
The canonical SMILES for 4-bromo-7-deuterio-1-benzothiophene is [2H]c1ccc(Br)c2ccsc12.
What is the InChIKey of 4-bromo-7-deuterio-1-benzothiophene?
The InChIKey is QPBSEYFVZDMBFW-WFVSFCRTSA-N. The full InChI is InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H/i3D.
What are the key properties of 4-bromo-7-deuterio-1-benzothiophene?
4-bromo-7-deuterio-1-benzothiophene has a molecular weight of 214.11 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-deuterio-1-benzothiophene is sourced from PubChem (CID 175846645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).