4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C7H5F3S2 — CID 154234574

IUPAC4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESFC(F)(F)C12C=CC3SC3C1S2
InChIInChI=1S/C7H5F3S2/c8-7(9,10)6-2-1-3-4(11-3)5(6)12-6/h1-5H
InChIKeyCCELOXDULHCFQO-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.46
Rot. Bonds

About 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 154234574) has the molecular formula C7H5F3S2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID154234574
Molecular FormulaC7H5F3S2
Molecular Weight210.25 g/mol
Exact Mass209.98
IUPAC Name4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESFC(F)(F)C12C=CC3SC3C1S2
InChIInChI=1S/C7H5F3S2/c8-7(9,10)6-2-1-3-4(11-3)5(6)12-6/h1-5H
InChIKeyCCELOXDULHCFQO-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-Fluorobenzenedisulfide
CID 154100241
1-Fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87538700
1,6-Difluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 150272162
1-(Trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 152645010
4-Methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141013799
4-Methyl-3-sulfanylidene-3lambda4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 149625013
1-Methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 172556801

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 154234574) is 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is FC(F)(F)C12C=CC3SC3C1S2.
What is the InChIKey of 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is CCELOXDULHCFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S2/c8-7(9,10)6-2-1-3-4(11-3)5(6)12-6/h1-5H.
What are the key properties of 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 210.25 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 154234574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).