2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

C5H5F3N2OS — CID 130858001

IUPAC2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(C(F)(F)F)o1
InChIInChI=1S/C5H5F3N2OS/c1-12-2-3-9-10-4(11-3)5(6,7)8/h2H2,1H3
InChIKeyQDYZNDNZOFGCAN-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.95
Rot. Bonds2

About 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 130858001) has the molecular formula C5H5F3N2OS and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID130858001
Molecular FormulaC5H5F3N2OS
Molecular Weight198.17 g/mol
Exact Mass198.01
IUPAC Name2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(C(F)(F)F)o1
InChIInChI=1S/C5H5F3N2OS/c1-12-2-3-9-10-4(11-3)5(6,7)8/h2H2,1H3
InChIKeyQDYZNDNZOFGCAN-UHFFFAOYSA-N
XLogP1.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 130858001) is 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole is CSCc1nnc(C(F)(F)F)o1.
What is the InChIKey of 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is QDYZNDNZOFGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2OS/c1-12-2-3-9-10-4(11-3)5(6,7)8/h2H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 198.17 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 130858001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).