3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole

C11H9FN2OS — CID 57175537

IUPAC3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2=CC(CN=C=S)ON2)cc1
InChIInChI=1S/C11H9FN2OS/c12-9-3-1-8(2-4-9)11-5-10(15-14-11)6-13-7-16/h1-5,10,14H,6H2
InChIKeyQVFZVQYWIOUWBX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.17
Rot. Bonds3

About 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole

3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole (PubChem CID 57175537) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
PubChem CID57175537
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2=CC(CN=C=S)ON2)cc1
InChIInChI=1S/C11H9FN2OS/c12-9-3-1-8(2-4-9)11-5-10(15-14-11)6-13-7-16/h1-5,10,14H,6H2
InChIKeyQVFZVQYWIOUWBX-UHFFFAOYSA-N
XLogP2.17
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Isothiocyanatomethyl)-3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 56982316
5-(Isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 57256240
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91220190
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
3-(3-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 56975856
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
5-(Isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
CID 57090427
5-Ethenyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57123992
5-(Isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57131530
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 57170219
3-(4-Bromophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57234817

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole (CID 57175537) is 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole is Fc1ccc(C2=CC(CN=C=S)ON2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is QVFZVQYWIOUWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c12-9-3-1-8(2-4-9)11-5-10(15-14-11)6-13-7-16/h1-5,10,14H,6H2.
What are the key properties of 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 236.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57175537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).