3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide

C5H4F3NO3S — CID 105468282

IUPAC3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide
SMILESO=C=NC1(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C5H4F3NO3S/c6-5(7,8)4(9-3-10)1-13(11,12)2-4/h1-2H2
InChIKeyYMJXUOMRGQWGJR-UHFFFAOYSA-N
MW215.15 g/mol
LogP0.05
Rot. Bonds1

About 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide

3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide (PubChem CID 105468282) has the molecular formula C5H4F3NO3S and a molecular weight of 215.15 g/mol. Its IUPAC name is 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide
PubChem CID105468282
Molecular FormulaC5H4F3NO3S
Molecular Weight215.15 g/mol
Exact Mass214.99
IUPAC Name3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide
SMILESO=C=NC1(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C5H4F3NO3S/c6-5(7,8)4(9-3-10)1-13(11,12)2-4/h1-2H2
InChIKeyYMJXUOMRGQWGJR-UHFFFAOYSA-N
XLogP0.05
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide?
The IUPAC name of 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide (CID 105468282) is 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide?
The canonical SMILES for 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide is O=C=NC1(C(F)(F)F)CS(=O)(=O)C1.
What is the InChIKey of 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide?
The InChIKey is YMJXUOMRGQWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO3S/c6-5(7,8)4(9-3-10)1-13(11,12)2-4/h1-2H2.
What are the key properties of 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide?
3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide has a molecular weight of 215.15 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-(trifluoromethyl)thietane 1,1-dioxide is sourced from PubChem (CID 105468282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).