1-[(5-bromothiophen-3-yl)methyl]azocane

C12H18BrNS — CID 52623640

IUPAC1-[(5-bromothiophen-3-yl)methyl]azocane
SMILESBrc1cc(CN2CCCCCCC2)cs1
InChIInChI=1S/C12H18BrNS/c13-12-8-11(10-15-12)9-14-6-4-2-1-3-5-7-14/h8,10H,1-7,9H2
InChIKeyFMLWPEDVWFYCOF-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.28
Rot. Bonds2

About 1-[(5-bromothiophen-3-yl)methyl]azocane

1-[(5-bromothiophen-3-yl)methyl]azocane (PubChem CID 52623640) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]azocane.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]azocane
PubChem CID52623640
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]azocane
SMILESBrc1cc(CN2CCCCCCC2)cs1
InChIInChI=1S/C12H18BrNS/c13-12-8-11(10-15-12)9-14-6-4-2-1-3-5-7-14/h8,10H,1-7,9H2
InChIKeyFMLWPEDVWFYCOF-UHFFFAOYSA-N
XLogP4.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-amine
CID 102977244
[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol
CID 116637681
1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137235
4-[(5-bromothiophen-3-yl)methyl]-2,2-dimethylmorpholine
CID 86993054
1-[(5-bromothiophen-3-yl)methyl]-3-methoxyazetidine
CID 130703844
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carbaldehyde
CID 62655513
2-[(5-bromothiophen-3-yl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 47293917
1-[(3R)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]imidazolidin-2-one
CID 94216420
1-[(5-bromothiophen-3-yl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120774960
3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927432
[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea
CID 94190626

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]azocane?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]azocane (CID 52623640) is 1-[(5-bromothiophen-3-yl)methyl]azocane.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]azocane?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]azocane is Brc1cc(CN2CCCCCCC2)cs1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]azocane?
The InChIKey is FMLWPEDVWFYCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c13-12-8-11(10-15-12)9-14-6-4-2-1-3-5-7-14/h8,10H,1-7,9H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]azocane?
1-[(5-bromothiophen-3-yl)methyl]azocane has a molecular weight of 288.25 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]azocane is sourced from PubChem (CID 52623640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).