2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole

C16H13FN2S3 — CID 671285

IUPAC2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H13FN2S3/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(22-16)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyNEJQZBMSGKKLNA-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.26
Rot. Bonds6

About 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole

2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 671285) has the molecular formula C16H13FN2S3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID671285
Molecular FormulaC16H13FN2S3
Molecular Weight348.49 g/mol
Exact Mass348.02
IUPAC Name2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H13FN2S3/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(22-16)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyNEJQZBMSGKKLNA-UHFFFAOYSA-N
XLogP5.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 671285) is 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Fc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is NEJQZBMSGKKLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S3/c17-14-8-6-13(7-9-14)11-21-16-19-18-15(22-16)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 348.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 671285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).