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

C9H7FN2S2 — CID 139221814

IUPAC2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C9H7FN2S2/c1-13-9-12-11-8(14-9)6-3-2-4-7(10)5-6/h2-5H,1H3
InChIKeyXLCUWCYTTPDQFQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.07
Rot. Bonds2

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

2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 139221814) has the molecular formula C9H7FN2S2 and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID139221814
Molecular FormulaC9H7FN2S2
Molecular Weight226.30 g/mol
Exact Mass226.00
IUPAC Name2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C9H7FN2S2/c1-13-9-12-11-8(14-9)6-3-2-4-7(10)5-6/h2-5H,1H3
InChIKeyXLCUWCYTTPDQFQ-UHFFFAOYSA-N
XLogP3.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole (CID 139221814) is 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is XLCUWCYTTPDQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S2/c1-13-9-12-11-8(14-9)6-3-2-4-7(10)5-6/h2-5H,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 226.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 139221814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).