3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole

C₆H₆F₃NOS — CID 174790864

About 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole

3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole (PubChem CID 174790864) has the molecular formula C₆H₆F₃NOS and a molecular weight of 197.18 g/mol. Its IUPAC name is 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole.

Molecular Properties

• Compound Name: 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole
• PubChem CID: 174790864
• Molecular Formula: C₆H₆F₃NOS
• Molecular Weight: 197.18 g/mol
• Exact Mass: 197.01
• IUPAC Name: 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole
• SMILES: FC(F)(F)n1ccc(COS)c1
• InChI: InChI=1S/C6H6F3NOS/c7-6(8,9)10-2-1-5(3-10)4-11-12/h1-3,12H,4H2
• InChIKey: QVBLJAXFMFWNST-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 14.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.18
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole?

The IUPAC name of 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole (CID 174790864) is 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole.

What is the SMILES notation for 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole?

The canonical SMILES for 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole is FC(F)(F)n1ccc(COS)c1.

What is the InChIKey of 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole?

The InChIKey is QVBLJAXFMFWNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NOS/c7-6(8,9)10-2-1-5(3-10)4-11-12/h1-3,12H,4H2.

What are the key properties of 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole?

3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole has a molecular weight of 197.18 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole is sourced from PubChem (CID 174790864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174790864 — identifiers, structure, computed properties (public domain)

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