4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole

C11H10N2O2S — CID 2737103

IUPAC4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole
SMILESc1cc(-c2csnn2)ccc1OCC1CO1
InChIInChI=1S/C11H10N2O2S/c1-3-9(14-5-10-6-15-10)4-2-8(1)11-7-16-13-12-11/h1-4,7,10H,5-6H2
InChIKeyLIGGKGOCYSZEDL-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.98
Rot. Bonds4

About 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole

4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole (PubChem CID 2737103) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole
PubChem CID2737103
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole
SMILESc1cc(-c2csnn2)ccc1OCC1CO1
InChIInChI=1S/C11H10N2O2S/c1-3-9(14-5-10-6-15-10)4-2-8(1)11-7-16-13-12-11/h1-4,7,10H,5-6H2
InChIKeyLIGGKGOCYSZEDL-UHFFFAOYSA-N
XLogP1.98
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole?
The IUPAC name of 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole (CID 2737103) is 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole.
What is the SMILES notation for 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole?
The canonical SMILES for 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole is c1cc(-c2csnn2)ccc1OCC1CO1.
What is the InChIKey of 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole?
The InChIKey is LIGGKGOCYSZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-3-9(14-5-10-6-15-10)4-2-8(1)11-7-16-13-12-11/h1-4,7,10H,5-6H2.
What are the key properties of 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole?
4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole has a molecular weight of 234.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole is sourced from PubChem (CID 2737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).