3-(isothiocyanatomethyl)-1,2-oxazole

C5H4N2OS — CID 71755866

IUPAC3-(isothiocyanatomethyl)-1,2-oxazole
SMILESS=C=NCc1ccon1
InChIInChI=1S/C5H4N2OS/c9-4-6-3-5-1-2-8-7-5/h1-2H,3H2
InChIKeyWKTAYSDRKVYDLI-UHFFFAOYSA-N
MW140.17 g/mol
LogP1.28
Rot. Bonds2

About 3-(isothiocyanatomethyl)-1,2-oxazole

3-(isothiocyanatomethyl)-1,2-oxazole (PubChem CID 71755866) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-1,2-oxazole
PubChem CID71755866
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Name3-(isothiocyanatomethyl)-1,2-oxazole
SMILESS=C=NCc1ccon1
InChIInChI=1S/C5H4N2OS/c9-4-6-3-5-1-2-8-7-5/h1-2H,3H2
InChIKeyWKTAYSDRKVYDLI-UHFFFAOYSA-N
XLogP1.28
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)-1,2-oxazole?
The IUPAC name of 3-(isothiocyanatomethyl)-1,2-oxazole (CID 71755866) is 3-(isothiocyanatomethyl)-1,2-oxazole.
What is the SMILES notation for 3-(isothiocyanatomethyl)-1,2-oxazole?
The canonical SMILES for 3-(isothiocyanatomethyl)-1,2-oxazole is S=C=NCc1ccon1.
What is the InChIKey of 3-(isothiocyanatomethyl)-1,2-oxazole?
The InChIKey is WKTAYSDRKVYDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c9-4-6-3-5-1-2-8-7-5/h1-2H,3H2.
What are the key properties of 3-(isothiocyanatomethyl)-1,2-oxazole?
3-(isothiocyanatomethyl)-1,2-oxazole has a molecular weight of 140.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-1,2-oxazole is sourced from PubChem (CID 71755866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).