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

C9H6BrFN2S2 — CID 79680018

IUPAC2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1cc(Br)cc(CSc2nncs2)c1
InChIInChI=1S/C9H6BrFN2S2/c10-7-1-6(2-8(11)3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2
InChIKeyQQADNZHEKUZLAB-UHFFFAOYSA-N
MW305.20 g/mol
LogP3.73
Rot. Bonds3

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

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 79680018) has the molecular formula C9H6BrFN2S2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID79680018
Molecular FormulaC9H6BrFN2S2
Molecular Weight305.20 g/mol
Exact Mass303.91
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1cc(Br)cc(CSc2nncs2)c1
InChIInChI=1S/C9H6BrFN2S2/c10-7-1-6(2-8(11)3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2
InChIKeyQQADNZHEKUZLAB-UHFFFAOYSA-N
XLogP3.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 79680018) is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Fc1cc(Br)cc(CSc2nncs2)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is QQADNZHEKUZLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2S2/c10-7-1-6(2-8(11)3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 305.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 79680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).