5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine

C9H8F3NOS — CID 87392243

IUPAC5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC(C=S=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3NOS/c1-6(5-15-14)7-2-3-8(13-4-7)9(10,11)12/h2-6H,1H3
InChIKeyBSTDXWOTNBZOFX-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.22
Rot. Bonds2

About 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine

5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 87392243) has the molecular formula C9H8F3NOS and a molecular weight of 235.23 g/mol. Its IUPAC name is 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine
PubChem CID87392243
Molecular FormulaC9H8F3NOS
Molecular Weight235.23 g/mol
Exact Mass235.03
IUPAC Name5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC(C=S=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3NOS/c1-6(5-15-14)7-2-3-8(13-4-7)9(10,11)12/h2-6H,1H3
InChIKeyBSTDXWOTNBZOFX-UHFFFAOYSA-N
XLogP2.22
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine (CID 87392243) is 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine is CC(C=S=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is BSTDXWOTNBZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS/c1-6(5-15-14)7-2-3-8(13-4-7)9(10,11)12/h2-6H,1H3.
What are the key properties of 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine?
5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 235.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 87392243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).