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

C16H12F2N2S3 — CID 3285838

IUPAC2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccccc1CSc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C16H12F2N2S3/c17-13-7-3-1-5-11(13)9-21-15-19-20-16(23-15)22-10-12-6-2-4-8-14(12)18/h1-8H,9-10H2
InChIKeyWJWZCHQYJDDKRN-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.40
Rot. Bonds6

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

2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 3285838) has the molecular formula C16H12F2N2S3 and a molecular weight of 366.48 g/mol. Its IUPAC name is 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID3285838
Molecular FormulaC16H12F2N2S3
Molecular Weight366.48 g/mol
Exact Mass366.01
IUPAC Name2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccccc1CSc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C16H12F2N2S3/c17-13-7-3-1-5-11(13)9-21-15-19-20-16(23-15)22-10-12-6-2-4-8-14(12)18/h1-8H,9-10H2
InChIKeyWJWZCHQYJDDKRN-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 3285838) is 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Fc1ccccc1CSc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is WJWZCHQYJDDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S3/c17-13-7-3-1-5-11(13)9-21-15-19-20-16(23-15)22-10-12-6-2-4-8-14(12)18/h1-8H,9-10H2.
What are the key properties of 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 366.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 3285838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).