1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C6H5FS2 — CID 87538700

IUPAC1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESFC12SC1C=CC1SC12
InChIInChI=1S/C6H5FS2/c7-6-4(9-6)2-1-3-5(6)8-3/h1-5H
InChIKeyLLASMOFTSOKIJF-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.82
Rot. Bonds

About 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 87538700) has the molecular formula C6H5FS2 and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID87538700
Molecular FormulaC6H5FS2
Molecular Weight160.24 g/mol
Exact Mass159.98
IUPAC Name1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESFC12SC1C=CC1SC12
InChIInChI=1S/C6H5FS2/c7-6-4(9-6)2-1-3-5(6)8-3/h1-5H
InChIKeyLLASMOFTSOKIJF-UHFFFAOYSA-N
XLogP1.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 87538700) is 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is FC12SC1C=CC1SC12.
What is the InChIKey of 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is LLASMOFTSOKIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FS2/c7-6-4(9-6)2-1-3-5(6)8-3/h1-5H.
What are the key properties of 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 160.24 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 87538700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).