5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

C12H12N2OS — CID 12889639

IUPAC5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESS=C=NCCC1CC(c2ccccc2)=NO1
InChIInChI=1S/C12H12N2OS/c16-9-13-7-6-11-8-12(14-15-11)10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKeyZRPRSJLTIFBTDN-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.67
Rot. Bonds4

About 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 12889639) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID12889639
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESS=C=NCCC1CC(c2ccccc2)=NO1
InChIInChI=1S/C12H12N2OS/c16-9-13-7-6-11-8-12(14-15-11)10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKeyZRPRSJLTIFBTDN-UHFFFAOYSA-N
XLogP2.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.67
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 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole (CID 12889639) is 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole is S=C=NCCC1CC(c2ccccc2)=NO1.
What is the InChIKey of 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is ZRPRSJLTIFBTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c16-9-13-7-6-11-8-12(14-15-11)10-4-2-1-3-5-10/h1-5,11H,6-8H2.
What are the key properties of 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 232.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 12889639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).