3-(fluoromethyl)-3-isocyanatothietane

C5H6FNOS — CID 105429029

IUPAC3-(fluoromethyl)-3-isocyanatothietane
SMILESO=C=NC1(CF)CSC1
InChIInChI=1S/C5H6FNOS/c6-1-5(7-4-8)2-9-3-5/h1-3H2
InChIKeyRZCHKXPCABJZQF-UHFFFAOYSA-N
MW147.17 g/mol
LogP0.78
Rot. Bonds2

About 3-(fluoromethyl)-3-isocyanatothietane

3-(fluoromethyl)-3-isocyanatothietane (PubChem CID 105429029) has the molecular formula C5H6FNOS and a molecular weight of 147.17 g/mol. Its IUPAC name is 3-(fluoromethyl)-3-isocyanatothietane.

Molecular Properties

Compound Name3-(fluoromethyl)-3-isocyanatothietane
PubChem CID105429029
Molecular FormulaC5H6FNOS
Molecular Weight147.17 g/mol
Exact Mass147.02
IUPAC Name3-(fluoromethyl)-3-isocyanatothietane
SMILESO=C=NC1(CF)CSC1
InChIInChI=1S/C5H6FNOS/c6-1-5(7-4-8)2-9-3-5/h1-3H2
InChIKeyRZCHKXPCABJZQF-UHFFFAOYSA-N
XLogP0.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 50.78
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-(fluoromethyl)-3-isocyanatothietane?
The IUPAC name of 3-(fluoromethyl)-3-isocyanatothietane (CID 105429029) is 3-(fluoromethyl)-3-isocyanatothietane.
What is the SMILES notation for 3-(fluoromethyl)-3-isocyanatothietane?
The canonical SMILES for 3-(fluoromethyl)-3-isocyanatothietane is O=C=NC1(CF)CSC1.
What is the InChIKey of 3-(fluoromethyl)-3-isocyanatothietane?
The InChIKey is RZCHKXPCABJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FNOS/c6-1-5(7-4-8)2-9-3-5/h1-3H2.
What are the key properties of 3-(fluoromethyl)-3-isocyanatothietane?
3-(fluoromethyl)-3-isocyanatothietane has a molecular weight of 147.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-3-isocyanatothietane is sourced from PubChem (CID 105429029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).