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

C6H6F3NOS — CID 174790864

IUPAC3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole
SMILESFC(F)(F)n1ccc(COS)c1
InChIInChI=1S/C6H6F3NOS/c7-6(8,9)10-2-1-5(3-10)4-11-12/h1-3,12H,4H2
InChIKeyQVBLJAXFMFWNST-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.33
Rot. Bonds2

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 Name3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole
PubChem CID174790864
Molecular FormulaC6H6F3NOS
Molecular Weight197.18 g/mol
Exact Mass197.01
IUPAC Name3-(sulfanyloxymethyl)-1-(trifluoromethyl)pyrrole
SMILESFC(F)(F)n1ccc(COS)c1
InChIInChI=1S/C6H6F3NOS/c7-6(8,9)10-2-1-5(3-10)4-11-12/h1-3,12H,4H2
InChIKeyQVBLJAXFMFWNST-UHFFFAOYSA-N
XLogP2.33
TPSA14.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).