1-[sulfino(trifluoromethyl)amino]butane

C₅H₁₀F₃NO₂S — CID 126619270

About 1-[sulfino(trifluoromethyl)amino]butane

1-[sulfino(trifluoromethyl)amino]butane (PubChem CID 126619270) has the molecular formula C₅H₁₀F₃NO₂S and a molecular weight of 205.20 g/mol. Its IUPAC name is 1-[sulfino(trifluoromethyl)amino]butane.

Molecular Properties

• Compound Name: 1-[sulfino(trifluoromethyl)amino]butane
• PubChem CID: 126619270
• Molecular Formula: C₅H₁₀F₃NO₂S
• Molecular Weight: 205.20 g/mol
• Exact Mass: 205.04
• IUPAC Name: 1-[sulfino(trifluoromethyl)amino]butane
• SMILES: CCCCN(S(=O)O)C(F)(F)F
• InChI: InChI=1S/C5H10F3NO2S/c1-2-3-4-9(12(10)11)5(6,7)8/h2-4H2,1H3,(H,10,11)
• InChIKey: LHQSUDQQZXNBLD-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.20
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[sulfino(trifluoromethyl)amino]butane?

The IUPAC name of 1-[sulfino(trifluoromethyl)amino]butane (CID 126619270) is 1-[sulfino(trifluoromethyl)amino]butane.

What is the SMILES notation for 1-[sulfino(trifluoromethyl)amino]butane?

The canonical SMILES for 1-[sulfino(trifluoromethyl)amino]butane is CCCCN(S(=O)O)C(F)(F)F.

What is the InChIKey of 1-[sulfino(trifluoromethyl)amino]butane?

The InChIKey is LHQSUDQQZXNBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO2S/c1-2-3-4-9(12(10)11)5(6,7)8/h2-4H2,1H3,(H,10,11).

What are the key properties of 1-[sulfino(trifluoromethyl)amino]butane?

1-[sulfino(trifluoromethyl)amino]butane has a molecular weight of 205.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[sulfino(trifluoromethyl)amino]butane is sourced from PubChem (CID 126619270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126619270 — identifiers, structure, computed properties (public domain)

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