4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane

C12H18BrNS — CID 131162358

IUPAC4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane
SMILESBrCC1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C12H18BrNS/c13-8-11-2-1-5-14(6-3-11)9-12-4-7-15-10-12/h4,7,10-11H,1-3,5-6,8-9H2
InChIKeyYAUPJMYQXVYRBD-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.75
Rot. Bonds3

About 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane

4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane (PubChem CID 131162358) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane.

Molecular Properties

Compound Name4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane
PubChem CID131162358
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane
SMILESBrCC1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C12H18BrNS/c13-8-11-2-1-5-14(6-3-11)9-12-4-7-15-10-12/h4,7,10-11H,1-3,5-6,8-9H2
InChIKeyYAUPJMYQXVYRBD-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(thiophen-3-ylmethyl)azetidine
CID 131087701
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
CID 80675822
N-propan-2-yl-1-(thiophen-3-ylmethyl)piperidin-4-amine
CID 115882623
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
2-methoxy-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 62592940
N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
3-[(1-methylimidazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 86791653
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane?
The IUPAC name of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane (CID 131162358) is 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane.
What is the SMILES notation for 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane?
The canonical SMILES for 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane is BrCC1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane?
The InChIKey is YAUPJMYQXVYRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c13-8-11-2-1-5-14(6-3-11)9-12-4-7-15-10-12/h4,7,10-11H,1-3,5-6,8-9H2.
What are the key properties of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane?
4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane has a molecular weight of 288.25 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(thiophen-3-ylmethyl)azepane is sourced from PubChem (CID 131162358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).