3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one

C10H12BrNOS — CID 127013321

IUPAC3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1ccsc1Br
InChIInChI=1S/C10H12BrNOS/c11-10-7(2-4-14-10)5-8-6-12-3-1-9(8)13/h2,4,8,12H,1,3,5-6H2
InChIKeyVYDYCVNWIKHWQZ-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.23
Rot. Bonds2

About 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one

3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one (PubChem CID 127013321) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one
PubChem CID127013321
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1ccsc1Br
InChIInChI=1S/C10H12BrNOS/c11-10-7(2-4-14-10)5-8-6-12-3-1-9(8)13/h2,4,8,12H,1,3,5-6H2
InChIKeyVYDYCVNWIKHWQZ-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one?
The IUPAC name of 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one (CID 127013321) is 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one is O=C1CCNCC1Cc1ccsc1Br.
What is the InChIKey of 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one?
The InChIKey is VYDYCVNWIKHWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c11-10-7(2-4-14-10)5-8-6-12-3-1-9(8)13/h2,4,8,12H,1,3,5-6H2.
What are the key properties of 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one?
3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one has a molecular weight of 274.18 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromothiophen-3-yl)methyl]piperidin-4-one is sourced from PubChem (CID 127013321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).