5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one

C10H12BrNOS — CID 61339408

IUPAC5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1ccc(Br)cn1
InChIInChI=1S/C10H12BrNOS/c1-8(13)3-2-6-14-10-5-4-9(11)7-12-10/h4-5,7H,2-3,6H2,1H3
InChIKeyUHSIRWCFABTXOV-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.31
Rot. Bonds5

About 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one

5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one (PubChem CID 61339408) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
PubChem CID61339408
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1ccc(Br)cn1
InChIInChI=1S/C10H12BrNOS/c1-8(13)3-2-6-14-10-5-4-9(11)7-12-10/h4-5,7H,2-3,6H2,1H3
InChIKeyUHSIRWCFABTXOV-UHFFFAOYSA-N
XLogP3.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-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 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one (CID 61339408) is 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one is CC(=O)CCCSc1ccc(Br)cn1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
The InChIKey is UHSIRWCFABTXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-8(13)3-2-6-14-10-5-4-9(11)7-12-10/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one has a molecular weight of 274.18 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one is sourced from PubChem (CID 61339408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).