2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole

C9H7FN2O2S2 — CID 139221817

IUPAC2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C9H7FN2O2S2/c1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKeyKPJUDBJRZSYRRL-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole

2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 139221817) has the molecular formula C9H7FN2O2S2 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID139221817
Molecular FormulaC9H7FN2O2S2
Molecular Weight258.30 g/mol
Exact Mass257.99
IUPAC Name2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C9H7FN2O2S2/c1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKeyKPJUDBJRZSYRRL-UHFFFAOYSA-N
XLogP1.75
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole (CID 139221817) is 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is KPJUDBJRZSYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S2/c1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6/h2-5H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole?
2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 258.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 139221817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).