3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene

C9H8F6S — CID 122369715

IUPAC3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene
SMILESFC(F)(F)C1(C(F)(F)F)SC2C=CC1CC2
InChIInChI=1S/C9H8F6S/c10-8(11,12)7(9(13,14)15)5-1-3-6(16-7)4-2-5/h1,3,5-6H,2,4H2
InChIKeyCQVKWKUZDQBLBR-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.93
Rot. Bonds

About 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene

3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene (PubChem CID 122369715) has the molecular formula C9H8F6S and a molecular weight of 262.22 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene
PubChem CID122369715
Molecular FormulaC9H8F6S
Molecular Weight262.22 g/mol
Exact Mass262.03
IUPAC Name3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene
SMILESFC(F)(F)C1(C(F)(F)F)SC2C=CC1CC2
InChIInChI=1S/C9H8F6S/c10-8(11,12)7(9(13,14)15)5-1-3-6(16-7)4-2-5/h1,3,5-6H,2,4H2
InChIKeyCQVKWKUZDQBLBR-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene (CID 122369715) is 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene is FC(F)(F)C1(C(F)(F)F)SC2C=CC1CC2.
What is the InChIKey of 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The InChIKey is CQVKWKUZDQBLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6S/c10-8(11,12)7(9(13,14)15)5-1-3-6(16-7)4-2-5/h1,3,5-6H,2,4H2.
What are the key properties of 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene?
3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene has a molecular weight of 262.22 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)-2-thiabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 122369715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).