5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole

C9H2ClF5N2OS — CID 43625664

IUPAC5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole
SMILESFc1c(F)c(F)c(OCc2nnsc2Cl)c(F)c1F
InChIInChI=1S/C9H2ClF5N2OS/c10-9-2(16-17-19-9)1-18-8-6(14)4(12)3(11)5(13)7(8)15/h1H2
InChIKeyYOKAQDQNAGFDQB-UHFFFAOYSA-N
MW316.64 g/mol
LogP3.47
Rot. Bonds3

About 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole

5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole (PubChem CID 43625664) has the molecular formula C9H2ClF5N2OS and a molecular weight of 316.64 g/mol. Its IUPAC name is 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole
PubChem CID43625664
Molecular FormulaC9H2ClF5N2OS
Molecular Weight316.64 g/mol
Exact Mass315.95
IUPAC Name5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole
SMILESFc1c(F)c(F)c(OCc2nnsc2Cl)c(F)c1F
InChIInChI=1S/C9H2ClF5N2OS/c10-9-2(16-17-19-9)1-18-8-6(14)4(12)3(11)5(13)7(8)15/h1H2
InChIKeyYOKAQDQNAGFDQB-UHFFFAOYSA-N
XLogP3.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole (CID 43625664) is 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole is Fc1c(F)c(F)c(OCc2nnsc2Cl)c(F)c1F.
What is the InChIKey of 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole?
The InChIKey is YOKAQDQNAGFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF5N2OS/c10-9-2(16-17-19-9)1-18-8-6(14)4(12)3(11)5(13)7(8)15/h1H2.
What are the key properties of 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole?
5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole has a molecular weight of 316.64 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazole is sourced from PubChem (CID 43625664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).