[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine

C12H16BrNOS — CID 116874944

IUPAC[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine
SMILESNCC1(C2(c3cc(Br)cs3)COC2)CCC1
InChIInChI=1S/C12H16BrNOS/c13-9-4-10(16-5-9)12(7-15-8-12)11(6-14)2-1-3-11/h4-5H,1-3,6-8,14H2
InChIKeyVOAAMYPJMRNCBC-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.91
Rot. Bonds3

About [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine

[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine (PubChem CID 116874944) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine
PubChem CID116874944
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine
SMILESNCC1(C2(c3cc(Br)cs3)COC2)CCC1
InChIInChI=1S/C12H16BrNOS/c13-9-4-10(16-5-9)12(7-15-8-12)11(6-14)2-1-3-11/h4-5H,1-3,6-8,14H2
InChIKeyVOAAMYPJMRNCBC-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine?
The IUPAC name of [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine (CID 116874944) is [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine?
The canonical SMILES for [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine is NCC1(C2(c3cc(Br)cs3)COC2)CCC1.
What is the InChIKey of [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine?
The InChIKey is VOAAMYPJMRNCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-9-4-10(16-5-9)12(7-15-8-12)11(6-14)2-1-3-11/h4-5H,1-3,6-8,14H2.
What are the key properties of [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine?
[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine has a molecular weight of 302.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine is sourced from PubChem (CID 116874944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).