3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole

C11H8Cl2N2OS — CID 57304147

IUPAC3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2c(Cl)cccc2Cl)NO1
InChIInChI=1S/C11H8Cl2N2OS/c12-8-2-1-3-9(13)11(8)10-4-7(16-15-10)5-14-6-17/h1-4,7,15H,5H2
InChIKeyYNHYVNHBQQZPIW-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.34
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole

3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole (PubChem CID 57304147) has the molecular formula C11H8Cl2N2OS and a molecular weight of 287.17 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
PubChem CID57304147
Molecular FormulaC11H8Cl2N2OS
Molecular Weight287.17 g/mol
Exact Mass285.97
IUPAC Name3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
SMILESS=C=NCC1C=C(c2c(Cl)cccc2Cl)NO1
InChIInChI=1S/C11H8Cl2N2OS/c12-8-2-1-3-9(13)11(8)10-4-7(16-15-10)5-14-6-17/h1-4,7,15H,5H2
InChIKeyYNHYVNHBQQZPIW-UHFFFAOYSA-N
XLogP3.34
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.34
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

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
3-(2,4-Dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57190853
3-(2,6-Dichlorophenyl)-2,5-dihydro-1,2-oxazole
CID 57245306
3-(4-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57315058
3-(2-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57320975
[3-(3-Chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 123799007

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole (CID 57304147) is 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole is S=C=NCC1C=C(c2c(Cl)cccc2Cl)NO1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is YNHYVNHBQQZPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2OS/c12-8-2-1-3-9(13)11(8)10-4-7(16-15-10)5-14-6-17/h1-4,7,15H,5H2.
What are the key properties of 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole?
3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 287.17 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57304147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).