3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole

C11H9F3N2O3S2 — CID 15982128

IUPAC3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole
SMILESCOc1nsc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H9F3N2O3S2/c1-19-9-15-10(20-16-9)21(17,18)6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyYQYQKAYFIQSWRJ-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.54
Rot. Bonds4

About 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole

3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole (PubChem CID 15982128) has the molecular formula C11H9F3N2O3S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole
PubChem CID15982128
Molecular FormulaC11H9F3N2O3S2
Molecular Weight338.33 g/mol
Exact Mass338.00
IUPAC Name3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole
SMILESCOc1nsc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H9F3N2O3S2/c1-19-9-15-10(20-16-9)21(17,18)6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyYQYQKAYFIQSWRJ-UHFFFAOYSA-N
XLogP2.54
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole?
The IUPAC name of 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole (CID 15982128) is 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole is COc1nsc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole?
The InChIKey is YQYQKAYFIQSWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S2/c1-19-9-15-10(20-16-9)21(17,18)6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole?
3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole has a molecular weight of 338.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole is sourced from PubChem (CID 15982128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).