3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one

C11H16BrNOS — CID 114761633

IUPAC3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one
SMILESCC(C)C(CS)Cn1cccc(Br)c1=O
InChIInChI=1S/C11H16BrNOS/c1-8(2)9(7-15)6-13-5-3-4-10(12)11(13)14/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyDJHUMJLWKYMNGL-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.81
Rot. Bonds4

About 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one

3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one (PubChem CID 114761633) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one
PubChem CID114761633
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one
SMILESCC(C)C(CS)Cn1cccc(Br)c1=O
InChIInChI=1S/C11H16BrNOS/c1-8(2)9(7-15)6-13-5-3-4-10(12)11(13)14/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyDJHUMJLWKYMNGL-UHFFFAOYSA-N
XLogP2.81
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one (CID 114761633) is 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one is CC(C)C(CS)Cn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one?
The InChIKey is DJHUMJLWKYMNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(2)9(7-15)6-13-5-3-4-10(12)11(13)14/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one?
3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one has a molecular weight of 290.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one is sourced from PubChem (CID 114761633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).