S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine

C₇H₈F₃NS — CID 144797821

About S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine

S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine (PubChem CID 144797821) has the molecular formula C₇H₈F₃NS and a molecular weight of 195.21 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine
• PubChem CID: 144797821
• Molecular Formula: C₇H₈F₃NS
• Molecular Weight: 195.21 g/mol
• Exact Mass: 195.03
• IUPAC Name: S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine
• SMILES: NSC1=CC=CC(C(F)(F)F)C1
• InChI: InChI=1S/C7H8F3NS/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5H,4,11H2
• InChIKey: MGKFUQARSMELJJ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.21
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?

The IUPAC name of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine (CID 144797821) is S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine.

What is the SMILES notation for S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?

The canonical SMILES for S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine is NSC1=CC=CC(C(F)(F)F)C1.

What is the InChIKey of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?

The InChIKey is MGKFUQARSMELJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NS/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5H,4,11H2.

What are the key properties of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?

S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine has a molecular weight of 195.21 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine is sourced from PubChem (CID 144797821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144797821 — identifiers, structure, computed properties (public domain)

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