2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

C9H11F3N2OS — CID 86155661

IUPAC2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESCC(C)c1nnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C9H11F3N2OS/c1-5(2)8-13-14-9(15-8)16-4-3-6(10)7(11)12/h5H,3-4H2,1-2H3
InChIKeyYIRGZXKIONTQBO-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.75
Rot. Bonds5

About 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 86155661) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID86155661
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESCC(C)c1nnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C9H11F3N2OS/c1-5(2)8-13-14-9(15-8)16-4-3-6(10)7(11)12/h5H,3-4H2,1-2H3
InChIKeyYIRGZXKIONTQBO-UHFFFAOYSA-N
XLogP3.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (CID 86155661) is 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is CC(C)c1nnc(SCCC(F)=C(F)F)o1.
What is the InChIKey of 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is YIRGZXKIONTQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-5(2)8-13-14-9(15-8)16-4-3-6(10)7(11)12/h5H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 252.26 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86155661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).