2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole

C11H9Cl2FN2S — CID 81262237

IUPAC2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
SMILESFc1c(Cl)cccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C11H9Cl2FN2S/c12-6-2-5-9-15-16-11(17-9)7-3-1-4-8(13)10(7)14/h1,3-4H,2,5-6H2
InChIKeyTULOJVFVWSUWKY-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.17
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole

2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole (PubChem CID 81262237) has the molecular formula C11H9Cl2FN2S and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
PubChem CID81262237
Molecular FormulaC11H9Cl2FN2S
Molecular Weight291.18 g/mol
Exact Mass289.98
IUPAC Name2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
SMILESFc1c(Cl)cccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C11H9Cl2FN2S/c12-6-2-5-9-15-16-11(17-9)7-3-1-4-8(13)10(7)14/h1,3-4H,2,5-6H2
InChIKeyTULOJVFVWSUWKY-UHFFFAOYSA-N
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole (CID 81262237) is 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole is Fc1c(Cl)cccc1-c1nnc(CCCCl)s1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
The InChIKey is TULOJVFVWSUWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2S/c12-6-2-5-9-15-16-11(17-9)7-3-1-4-8(13)10(7)14/h1,3-4H,2,5-6H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole has a molecular weight of 291.18 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 81262237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).