(1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide

C9H8F6OS — CID 122232662

IUPAC(1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
SMILESO=S1[C@@H]2C=C[C@@H](CC2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6OS/c10-8(11,12)7(9(13,14)15)5-1-3-6(4-2-5)17(7)16/h1,3,5-6H,2,4H2/t5-,6+,17?/m0/s1
InChIKeyRPMZFBIIHGAWPM-YGFFCSEESA-N
MW278.22 g/mol
LogP2.95
Rot. Bonds

About (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide

(1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide (PubChem CID 122232662) has the molecular formula C9H8F6OS and a molecular weight of 278.22 g/mol. Its IUPAC name is (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide.

Molecular Properties

Compound Name(1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
PubChem CID122232662
Molecular FormulaC9H8F6OS
Molecular Weight278.22 g/mol
Exact Mass278.02
IUPAC Name(1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
SMILESO=S1[C@@H]2C=C[C@@H](CC2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6OS/c10-8(11,12)7(9(13,14)15)5-1-3-6(4-2-5)17(7)16/h1,3,5-6H,2,4H2/t5-,6+,17?/m0/s1
InChIKeyRPMZFBIIHGAWPM-YGFFCSEESA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-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 (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
The IUPAC name of (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide (CID 122232662) is (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide.
What is the SMILES notation for (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
The canonical SMILES for (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide is O=S1[C@@H]2C=C[C@@H](CC2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
The InChIKey is RPMZFBIIHGAWPM-YGFFCSEESA-N. The full InChI is InChI=1S/C9H8F6OS/c10-8(11,12)7(9(13,14)15)5-1-3-6(4-2-5)17(7)16/h1,3,5-6H,2,4H2/t5-,6+,17?/m0/s1.
What are the key properties of (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide?
(1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide has a molecular weight of 278.22 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-bis(trifluoromethyl)-2λ4-thiabicyclo[2.2.2]oct-5-ene 2-oxide is sourced from PubChem (CID 122232662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).