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

C10H9FN2O4S3 — CID 14748359

IUPAC2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C10H9FN2O4S3/c1-19(14,15)9-12-13-10(18-9)20(16,17)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyYRXOQIWLUJIHMN-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.05
Rot. Bonds4

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

2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 14748359) has the molecular formula C10H9FN2O4S3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID14748359
Molecular FormulaC10H9FN2O4S3
Molecular Weight336.39 g/mol
Exact Mass335.97
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C10H9FN2O4S3/c1-19(14,15)9-12-13-10(18-9)20(16,17)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyYRXOQIWLUJIHMN-UHFFFAOYSA-N
XLogP1.05
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 14748359) is 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is YRXOQIWLUJIHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O4S3/c1-19(14,15)9-12-13-10(18-9)20(16,17)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 336.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 14748359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).