[3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium

C15H17F3NO2S+ — CID 149147420

IUPAC[3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium
SMILESCC(CSc1ccc(C(F)(F)F)cn1)C1CC(=O)C=C([OH2+])C1
InChIInChI=1S/C15H16F3NO2S/c1-9(10-4-12(20)6-13(21)5-10)8-22-14-3-2-11(7-19-14)15(16,17)18/h2-3,6-7,9-10,20H,4-5,8H2,1H3/p+1
InChIKeyRLDGCSDZIAJPOV-UHFFFAOYSA-O
MW332.37 g/mol
LogP3.42
Rot. Bonds4

About [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium

[3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium (PubChem CID 149147420) has the molecular formula C15H17F3NO2S+ and a molecular weight of 332.37 g/mol. Its IUPAC name is [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium.

Molecular Properties

Compound Name[3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium
PubChem CID149147420
Molecular FormulaC15H17F3NO2S+
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name[3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium
SMILESCC(CSc1ccc(C(F)(F)F)cn1)C1CC(=O)C=C([OH2+])C1
InChIInChI=1S/C15H16F3NO2S/c1-9(10-4-12(20)6-13(21)5-10)8-22-14-3-2-11(7-19-14)15(16,17)18/h2-3,6-7,9-10,20H,4-5,8H2,1H3/p+1
InChIKeyRLDGCSDZIAJPOV-UHFFFAOYSA-O
XLogP3.42
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium?
The IUPAC name of [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium (CID 149147420) is [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium.
What is the SMILES notation for [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium?
The canonical SMILES for [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium is CC(CSc1ccc(C(F)(F)F)cn1)C1CC(=O)C=C([OH2+])C1.
What is the InChIKey of [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium?
The InChIKey is RLDGCSDZIAJPOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16F3NO2S/c1-9(10-4-12(20)6-13(21)5-10)8-22-14-3-2-11(7-19-14)15(16,17)18/h2-3,6-7,9-10,20H,4-5,8H2,1H3/p+1.
What are the key properties of [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium?
[3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium has a molecular weight of 332.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohexen-1-yl]oxidanium is sourced from PubChem (CID 149147420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).