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

C11H11FN2O2S2 — CID 121223371

IUPAC2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C11H11FN2O2S2/c1-2-18(15,16)11-14-13-10(17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyVTJVBEKKVDEONS-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.06
Rot. Bonds4

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

2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 121223371) has the molecular formula C11H11FN2O2S2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID121223371
Molecular FormulaC11H11FN2O2S2
Molecular Weight286.35 g/mol
Exact Mass286.02
IUPAC Name2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCCS(=O)(=O)c1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C11H11FN2O2S2/c1-2-18(15,16)11-14-13-10(17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyVTJVBEKKVDEONS-UHFFFAOYSA-N
XLogP2.06
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 121223371) is 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is CCS(=O)(=O)c1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is VTJVBEKKVDEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S2/c1-2-18(15,16)11-14-13-10(17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 286.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 121223371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).