1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine

C13H15BrN2S — CID 82667803

IUPAC1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine
SMILESBrc1ccc2cc(CN3CCNCC3)sc2c1
InChIInChI=1S/C13H15BrN2S/c14-11-2-1-10-7-12(17-13(10)8-11)9-16-5-3-15-4-6-16/h1-2,7-8,15H,3-6,9H2
InChIKeyGXPTXSLYYQERTD-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.07
Rot. Bonds2

About 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine

1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine (PubChem CID 82667803) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine
PubChem CID82667803
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine
SMILESBrc1ccc2cc(CN3CCNCC3)sc2c1
InChIInChI=1S/C13H15BrN2S/c14-11-2-1-10-7-12(17-13(10)8-11)9-16-5-3-15-4-6-16/h1-2,7-8,15H,3-6,9H2
InChIKeyGXPTXSLYYQERTD-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine (CID 82667803) is 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine is Brc1ccc2cc(CN3CCNCC3)sc2c1.
What is the InChIKey of 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine?
The InChIKey is GXPTXSLYYQERTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-11-2-1-10-7-12(17-13(10)8-11)9-16-5-3-15-4-6-16/h1-2,7-8,15H,3-6,9H2.
What are the key properties of 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine?
1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine has a molecular weight of 311.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 82667803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).