2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole

C11H7Cl2N3O2S — CID 54545133

IUPAC2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole
SMILESCC(Oc1cc(Cl)cc(Cl)c1)c1nnc(N=C=O)s1
InChIInChI=1S/C11H7Cl2N3O2S/c1-6(10-15-16-11(19-10)14-5-17)18-9-3-7(12)2-8(13)4-9/h2-4,6H,1H3
InChIKeyZFZNLLMVGAEZMS-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.95
Rot. Bonds4

About 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole

2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole (PubChem CID 54545133) has the molecular formula C11H7Cl2N3O2S and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole
PubChem CID54545133
Molecular FormulaC11H7Cl2N3O2S
Molecular Weight316.17 g/mol
Exact Mass314.96
IUPAC Name2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole
SMILESCC(Oc1cc(Cl)cc(Cl)c1)c1nnc(N=C=O)s1
InChIInChI=1S/C11H7Cl2N3O2S/c1-6(10-15-16-11(19-10)14-5-17)18-9-3-7(12)2-8(13)4-9/h2-4,6H,1H3
InChIKeyZFZNLLMVGAEZMS-UHFFFAOYSA-N
XLogP3.95
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole (CID 54545133) is 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole is CC(Oc1cc(Cl)cc(Cl)c1)c1nnc(N=C=O)s1.
What is the InChIKey of 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole?
The InChIKey is ZFZNLLMVGAEZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O2S/c1-6(10-15-16-11(19-10)14-5-17)18-9-3-7(12)2-8(13)4-9/h2-4,6H,1H3.
What are the key properties of 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole?
2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole has a molecular weight of 316.17 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole is sourced from PubChem (CID 54545133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).