3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane

C11H10FNO2S — CID 117350421

IUPAC3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane
SMILESO=C=NCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C11H10FNO2S/c12-10-3-8(4-13-7-14)1-2-11(10)16-9-5-15-6-9/h1-3,9H,4-6H2
InChIKeyXKQOIGKOYFNQQL-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.15
Rot. Bonds4

About 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane

3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane (PubChem CID 117350421) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane.

Molecular Properties

Compound Name3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane
PubChem CID117350421
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Name3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane
SMILESO=C=NCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C11H10FNO2S/c12-10-3-8(4-13-7-14)1-2-11(10)16-9-5-15-6-9/h1-3,9H,4-6H2
InChIKeyXKQOIGKOYFNQQL-UHFFFAOYSA-N
XLogP2.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.15
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-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane?
The IUPAC name of 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane (CID 117350421) is 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane.
What is the SMILES notation for 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane?
The canonical SMILES for 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane is O=C=NCc1ccc(SC2COC2)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane?
The InChIKey is XKQOIGKOYFNQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S/c12-10-3-8(4-13-7-14)1-2-11(10)16-9-5-15-6-9/h1-3,9H,4-6H2.
What are the key properties of 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane?
3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane has a molecular weight of 239.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane is sourced from PubChem (CID 117350421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).