3-isocyanato-3-(trifluoromethyl)thietane

C5H4F3NOS — CID 105440379

IUPAC3-isocyanato-3-(trifluoromethyl)thietane
SMILESO=C=NC1(C(F)(F)F)CSC1
InChIInChI=1S/C5H4F3NOS/c6-5(7,8)4(9-3-10)1-11-2-4/h1-2H2
InChIKeyPJMGFJUFXRQBAA-UHFFFAOYSA-N
MW183.15 g/mol
LogP1.37
Rot. Bonds1

About 3-isocyanato-3-(trifluoromethyl)thietane

3-isocyanato-3-(trifluoromethyl)thietane (PubChem CID 105440379) has the molecular formula C5H4F3NOS and a molecular weight of 183.15 g/mol. Its IUPAC name is 3-isocyanato-3-(trifluoromethyl)thietane.

Molecular Properties

Compound Name3-isocyanato-3-(trifluoromethyl)thietane
PubChem CID105440379
Molecular FormulaC5H4F3NOS
Molecular Weight183.15 g/mol
Exact Mass183.00
IUPAC Name3-isocyanato-3-(trifluoromethyl)thietane
SMILESO=C=NC1(C(F)(F)F)CSC1
InChIInChI=1S/C5H4F3NOS/c6-5(7,8)4(9-3-10)1-11-2-4/h1-2H2
InChIKeyPJMGFJUFXRQBAA-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.15
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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?
The IUPAC name of 3-isocyanato-3-(trifluoromethyl)thietane (CID 105440379) is 3-isocyanato-3-(trifluoromethyl)thietane.
What is the SMILES notation for 3-isocyanato-3-(trifluoromethyl)thietane?
The canonical SMILES for 3-isocyanato-3-(trifluoromethyl)thietane is O=C=NC1(C(F)(F)F)CSC1.
What is the InChIKey of 3-isocyanato-3-(trifluoromethyl)thietane?
The InChIKey is PJMGFJUFXRQBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NOS/c6-5(7,8)4(9-3-10)1-11-2-4/h1-2H2.
What are the key properties of 3-isocyanato-3-(trifluoromethyl)thietane?
3-isocyanato-3-(trifluoromethyl)thietane has a molecular weight of 183.15 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-(trifluoromethyl)thietane is sourced from PubChem (CID 105440379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).