3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole

C12H8Cl4N2O2S — CID 139764598

IUPAC3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole
SMILESClc1nsnc1Oc1cccc(C2(CC(Cl)(Cl)Cl)CO2)c1
InChIInChI=1S/C12H8Cl4N2O2S/c13-9-10(18-21-17-9)20-8-3-1-2-7(4-8)11(6-19-11)5-12(14,15)16/h1-4H,5-6H2
InChIKeyRVZYJWQFPAWAQW-UHFFFAOYSA-N
MW386.09 g/mol
LogP4.97
Rot. Bonds4

About 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole

3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole (PubChem CID 139764598) has the molecular formula C12H8Cl4N2O2S and a molecular weight of 386.09 g/mol. Its IUPAC name is 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole
PubChem CID139764598
Molecular FormulaC12H8Cl4N2O2S
Molecular Weight386.09 g/mol
Exact Mass383.91
IUPAC Name3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole
SMILESClc1nsnc1Oc1cccc(C2(CC(Cl)(Cl)Cl)CO2)c1
InChIInChI=1S/C12H8Cl4N2O2S/c13-9-10(18-21-17-9)20-8-3-1-2-7(4-8)11(6-19-11)5-12(14,15)16/h1-4H,5-6H2
InChIKeyRVZYJWQFPAWAQW-UHFFFAOYSA-N
XLogP4.97
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.09
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole (CID 139764598) is 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole is Clc1nsnc1Oc1cccc(C2(CC(Cl)(Cl)Cl)CO2)c1.
What is the InChIKey of 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole?
The InChIKey is RVZYJWQFPAWAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl4N2O2S/c13-9-10(18-21-17-9)20-8-3-1-2-7(4-8)11(6-19-11)5-12(14,15)16/h1-4H,5-6H2.
What are the key properties of 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole?
3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole has a molecular weight of 386.09 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 139764598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).