3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one

C11H18BrNOS — CID 80724485

IUPAC3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one
SMILESCC1(CN2CCCC(Br)C2=O)CCCS1
InChIInChI=1S/C11H18BrNOS/c1-11(5-3-7-15-11)8-13-6-2-4-9(12)10(13)14/h9H,2-8H2,1H3
InChIKeyWBEQCARTQNDZDI-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.66
Rot. Bonds2

About 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one

3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one (PubChem CID 80724485) has the molecular formula C11H18BrNOS and a molecular weight of 292.24 g/mol. Its IUPAC name is 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one
PubChem CID80724485
Molecular FormulaC11H18BrNOS
Molecular Weight292.24 g/mol
Exact Mass291.03
IUPAC Name3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one
SMILESCC1(CN2CCCC(Br)C2=O)CCCS1
InChIInChI=1S/C11H18BrNOS/c1-11(5-3-7-15-11)8-13-6-2-4-9(12)10(13)14/h9H,2-8H2,1H3
InChIKeyWBEQCARTQNDZDI-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one?
The IUPAC name of 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one (CID 80724485) is 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one.
What is the SMILES notation for 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one?
The canonical SMILES for 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one is CC1(CN2CCCC(Br)C2=O)CCCS1.
What is the InChIKey of 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one?
The InChIKey is WBEQCARTQNDZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS/c1-11(5-3-7-15-11)8-13-6-2-4-9(12)10(13)14/h9H,2-8H2,1H3.
What are the key properties of 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one?
3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one has a molecular weight of 292.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one is sourced from PubChem (CID 80724485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).