2-[(3-bromophenyl)methyl]-1-benzothiophene

C15H11BrS — CID 67069102

IUPAC2-[(3-bromophenyl)methyl]-1-benzothiophene
SMILESBrc1cccc(Cc2cc3ccccc3s2)c1
InChIInChI=1S/C15H11BrS/c16-13-6-3-4-11(8-13)9-14-10-12-5-1-2-7-15(12)17-14/h1-8,10H,9H2
InChIKeyYGHCKMQFBQQHMH-UHFFFAOYSA-N
MW303.22 g/mol
LogP5.25
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1-benzothiophene

2-[(3-bromophenyl)methyl]-1-benzothiophene (PubChem CID 67069102) has the molecular formula C15H11BrS and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-benzothiophene
PubChem CID67069102
Molecular FormulaC15H11BrS
Molecular Weight303.22 g/mol
Exact Mass301.98
IUPAC Name2-[(3-bromophenyl)methyl]-1-benzothiophene
SMILESBrc1cccc(Cc2cc3ccccc3s2)c1
InChIInChI=1S/C15H11BrS/c16-13-6-3-4-11(8-13)9-14-10-12-5-1-2-7-15(12)17-14/h1-8,10H,9H2
InChIKeyYGHCKMQFBQQHMH-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.22
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-benzothiophene (CID 67069102) is 2-[(3-bromophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-benzothiophene is Brc1cccc(Cc2cc3ccccc3s2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-benzothiophene?
The InChIKey is YGHCKMQFBQQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrS/c16-13-6-3-4-11(8-13)9-14-10-12-5-1-2-7-15(12)17-14/h1-8,10H,9H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-benzothiophene?
2-[(3-bromophenyl)methyl]-1-benzothiophene has a molecular weight of 303.22 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 67069102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).