Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium

C₁₂H₂₂F₃NOS — CID 174004821

About Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium

Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium (PubChem CID 174004821) has the molecular formula C₁₂H₂₂F₃NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium.

Molecular Properties

• Compound Name: Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium
• PubChem CID: 174004821
• Molecular Formula: C₁₂H₂₂F₃NOS
• Molecular Weight: 285.38 g/mol
• Exact Mass: 285.14
• IUPAC Name: tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium
• SMILES: C=CCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C
• InChI: InChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3/t10-,18?/m1/s1
• InChIKey: APDMBODLSWCUOD-DMPGVRBJSA-N
• XLogP: 3.72
• TPSA: 35.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?

The IUPAC name of Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium (CID 174004821) is tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium.

What is the SMILES notation for Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?

The canonical SMILES for Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium is C=CCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C.

What is the InChIKey of Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?

The InChIKey is APDMBODLSWCUOD-DMPGVRBJSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3/t10-,18?/m1/s1.

What are the key properties of Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?

Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium has a molecular weight of 285.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium is sourced from PubChem (CID 174004821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174004821 — identifiers, structure, computed properties (public domain)

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