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

C12H12N2OS — CID 57243345

IUPAC5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
SMILESS=C=NCCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C12H12N2OS/c16-9-13-7-6-11-8-12(14-15-11)10-4-2-1-3-5-10/h1-5,8,11,14H,6-7H2
InChIKeyXCMPZEJDJJXRKZ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.42
Rot. Bonds4

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

5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole (PubChem CID 57243345) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
PubChem CID57243345
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
SMILESS=C=NCCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C12H12N2OS/c16-9-13-7-6-11-8-12(14-15-11)10-4-2-1-3-5-10/h1-5,8,11,14H,6-7H2
InChIKeyXCMPZEJDJJXRKZ-UHFFFAOYSA-N
XLogP2.42
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.42
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
3-(4-Fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57175537
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-phenyl-2H-1,2-oxazole-5-thione
CID 14551982
3-Phenyl-2,5-dihydro-1,2-oxazole
CID 14642163
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
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
5-Butyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57079399

Frequently Asked Questions

What is the IUPAC name of 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole (CID 57243345) is 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole is S=C=NCCC1C=C(c2ccccc2)NO1.
What is the InChIKey of 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
The InChIKey is XCMPZEJDJJXRKZ-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/h1-5,8,11,14H,6-7H2.
What are the key properties of 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole?
5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole has a molecular weight of 232.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57243345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).