3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one

C₉H₁₂BrNOS — CID 127011788

About 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one

3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one (PubChem CID 127011788) has the molecular formula C₉H₁₂BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one.

Molecular Properties

• Compound Name: 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
• PubChem CID: 127011788
• Molecular Formula: C₉H₁₂BrNOS
• Molecular Weight: 262.17 g/mol
• Exact Mass: 260.98
• IUPAC Name: 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
• SMILES: CSC1CCCN(C(=O)C#CBr)C1
• InChI: InChI=1S/C9H12BrNOS/c1-13-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-3,6-7H2,1H3
• InChIKey: CWVRRWYHIFBDPO-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.17
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?

The IUPAC name of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one (CID 127011788) is 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one.

What is the SMILES notation for 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?

The canonical SMILES for 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one is CSC1CCCN(C(=O)C#CBr)C1.

What is the InChIKey of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?

The InChIKey is CWVRRWYHIFBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-13-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-3,6-7H2,1H3.

What are the key properties of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?

3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one has a molecular weight of 262.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 127011788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127011788 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.