1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine

C₉H₁₄BrNS — CID 169263026

About 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine

1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine (PubChem CID 169263026) has the molecular formula C₉H₁₄BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine.

Molecular Properties

• Compound Name: 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine
• PubChem CID: 169263026
• Molecular Formula: C₉H₁₄BrNS
• Molecular Weight: 248.19 g/mol
• Exact Mass: 247.00
• IUPAC Name: 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine
• SMILES: CC1=C(Br)SC(C(C)N)=CC1C
• InChI: InChI=1S/C9H14BrNS/c1-5-4-8(7(3)11)12-9(10)6(5)2/h4-5,7H,11H2,1-3H3
• InChIKey: YTBXOQGGWMGULK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.19
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?

The IUPAC name of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine (CID 169263026) is 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine.

What is the SMILES notation for 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?

The canonical SMILES for 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine is CC1=C(Br)SC(C(C)N)=CC1C.

What is the InChIKey of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?

The InChIKey is YTBXOQGGWMGULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-5-4-8(7(3)11)12-9(10)6(5)2/h4-5,7H,11H2,1-3H3.

What are the key properties of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?

1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine has a molecular weight of 248.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine is sourced from PubChem (CID 169263026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169263026 — identifiers, structure, computed properties (public domain)

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