2-[2-(4-bromothiophen-2-yl)ethyl]azepane

C12H18BrNS — CID 107355607

IUPAC2-[2-(4-bromothiophen-2-yl)ethyl]azepane
SMILESBrc1csc(CCC2CCCCCN2)c1
InChIInChI=1S/C12H18BrNS/c13-10-8-12(15-9-10)6-5-11-4-2-1-3-7-14-11/h8-9,11,14H,1-7H2
InChIKeyPZSJCSKVTQYDCP-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.98
Rot. Bonds3

About 2-[2-(4-bromothiophen-2-yl)ethyl]azepane

2-[2-(4-bromothiophen-2-yl)ethyl]azepane (PubChem CID 107355607) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)ethyl]azepane.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)ethyl]azepane
PubChem CID107355607
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name2-[2-(4-bromothiophen-2-yl)ethyl]azepane
SMILESBrc1csc(CCC2CCCCCN2)c1
InChIInChI=1S/C12H18BrNS/c13-10-8-12(15-9-10)6-5-11-4-2-1-3-7-14-11/h8-9,11,14H,1-7H2
InChIKeyPZSJCSKVTQYDCP-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 115209426
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-piperidin-2-ylacetamide
CID 115160506
2-[2-(4-bromo-2-chlorophenyl)ethyl]piperidine
CID 104703723
2-[2-(4-bromophenyl)ethyl]pyrrolidine
CID 82088395
2-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine
CID 104703835
2-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine
CID 104703716
2-[2-(2-methylpyrazol-3-yl)ethyl]azepane
CID 103015057
N-[2-(4-bromothiophen-2-yl)ethyl]-2-morpholin-3-ylethanamine
CID 115239012
4-bromo-2-(cyclohexylsulfanylmethyl)thiophene
CID 63457423
2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
CID 65399690
2-(2-pyridin-4-ylethyl)azepane
CID 104703875
CID 142470178
CID 142470178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethyl]azepane?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethyl]azepane (CID 107355607) is 2-[2-(4-bromothiophen-2-yl)ethyl]azepane.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)ethyl]azepane?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)ethyl]azepane is Brc1csc(CCC2CCCCCN2)c1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)ethyl]azepane?
The InChIKey is PZSJCSKVTQYDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c13-10-8-12(15-9-10)6-5-11-4-2-1-3-7-14-11/h8-9,11,14H,1-7H2.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)ethyl]azepane?
2-[2-(4-bromothiophen-2-yl)ethyl]azepane has a molecular weight of 288.25 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)ethyl]azepane is sourced from PubChem (CID 107355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).