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

C9H7FN2S2 — CID 47096414

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(CSc2nncs2)cc1
InChIInChI=1S/C9H7FN2S2/c10-8-3-1-7(2-4-8)5-13-9-12-11-6-14-9/h1-4,6H,5H2
InChIKeyFCIAMVPTODTOAR-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.97
Rot. Bonds3

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

2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47096414) has the molecular formula C9H7FN2S2 and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47096414
Molecular FormulaC9H7FN2S2
Molecular Weight226.30 g/mol
Exact Mass226.00
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(CSc2nncs2)cc1
InChIInChI=1S/C9H7FN2S2/c10-8-3-1-7(2-4-8)5-13-9-12-11-6-14-9/h1-4,6H,5H2
InChIKeyFCIAMVPTODTOAR-UHFFFAOYSA-N
XLogP2.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 47096414) is 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Fc1ccc(CSc2nncs2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is FCIAMVPTODTOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S2/c10-8-3-1-7(2-4-8)5-13-9-12-11-6-14-9/h1-4,6H,5H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 226.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47096414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).