3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide

C15H12F6OS — CID 171972742

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
SMILESO=S1C2C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1CC2
InChIInChI=1S/C15H12F6OS/c16-14(17,18)10-3-8(4-11(7-10)15(19,20)21)9-5-12-1-2-13(6-9)23(12)22/h3-5,7,12-13H,1-2,6H2
InChIKeySLSGZZZVHWVMHE-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.79
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide

3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide (PubChem CID 171972742) has the molecular formula C15H12F6OS and a molecular weight of 354.32 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
PubChem CID171972742
Molecular FormulaC15H12F6OS
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
SMILESO=S1C2C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1CC2
InChIInChI=1S/C15H12F6OS/c16-14(17,18)10-3-8(4-11(7-10)15(19,20)21)9-5-12-1-2-13(6-9)23(12)22/h3-5,7,12-13H,1-2,6H2
InChIKeySLSGZZZVHWVMHE-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide 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 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide (CID 171972742) is 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide is O=S1C2C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1CC2.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The InChIKey is SLSGZZZVHWVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6OS/c16-14(17,18)10-3-8(4-11(7-10)15(19,20)21)9-5-12-1-2-13(6-9)23(12)22/h3-5,7,12-13H,1-2,6H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide has a molecular weight of 354.32 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide is sourced from PubChem (CID 171972742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).