3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole

C16H10Cl2F2N2S3 — CID 2805087

IUPAC3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESFc1cccc(Cl)c1CSc1nsc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H10Cl2F2N2S3/c17-11-3-1-5-13(19)9(11)7-23-15-21-16(25-22-15)24-8-10-12(18)4-2-6-14(10)20/h1-6H,7-8H2
InChIKeyKEKARSZKKWDVJV-UHFFFAOYSA-N
MW435.37 g/mol
LogP6.71
Rot. Bonds6

About 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole

3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole (PubChem CID 2805087) has the molecular formula C16H10Cl2F2N2S3 and a molecular weight of 435.37 g/mol. Its IUPAC name is 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
PubChem CID2805087
Molecular FormulaC16H10Cl2F2N2S3
Molecular Weight435.37 g/mol
Exact Mass433.94
IUPAC Name3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESFc1cccc(Cl)c1CSc1nsc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H10Cl2F2N2S3/c17-11-3-1-5-13(19)9(11)7-23-15-21-16(25-22-15)24-8-10-12(18)4-2-6-14(10)20/h1-6H,7-8H2
InChIKeyKEKARSZKKWDVJV-UHFFFAOYSA-N
XLogP6.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole (CID 2805087) is 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole is Fc1cccc(Cl)c1CSc1nsc(SCc2c(F)cccc2Cl)n1.
What is the InChIKey of 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The InChIKey is KEKARSZKKWDVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F2N2S3/c17-11-3-1-5-13(19)9(11)7-23-15-21-16(25-22-15)24-8-10-12(18)4-2-6-14(10)20/h1-6H,7-8H2.
What are the key properties of 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole has a molecular weight of 435.37 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 2805087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).