[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol

C12H18BrNOS — CID 116637681

IUPAC[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1csc(Br)c1
InChIInChI=1S/C12H18BrNOS/c13-12-6-10(9-16-12)7-14-5-3-1-2-4-11(14)8-15/h6,9,11,15H,1-5,7-8H2
InChIKeySLUVRISTESSNNF-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.25
Rot. Bonds3

About [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol

[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol (PubChem CID 116637681) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol
PubChem CID116637681
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1csc(Br)c1
InChIInChI=1S/C12H18BrNOS/c13-12-6-10(9-16-12)7-14-5-3-1-2-4-11(14)8-15/h6,9,11,15H,1-5,7-8H2
InChIKeySLUVRISTESSNNF-UHFFFAOYSA-N
XLogP3.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carbaldehyde
CID 62655513
methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate
CID 79833060
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
CID 99929248
[(2S)-1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 78942538
[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methanol
CID 115879655
[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
CID 116637178
2-amino-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenol
CID 61406900
[1-[(3-amino-5-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 112645998

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol (CID 116637681) is [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol is OCC1CCCCCN1Cc1csc(Br)c1.
What is the InChIKey of [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol?
The InChIKey is SLUVRISTESSNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c13-12-6-10(9-16-12)7-14-5-3-1-2-4-11(14)8-15/h6,9,11,15H,1-5,7-8H2.
What are the key properties of [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol?
[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol has a molecular weight of 304.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).