8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane

C8H11F3OS2 — CID 170710588

IUPAC8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane
SMILESCOC1C(C(F)(F)F)SSC12CCC2
InChIInChI=1S/C8H11F3OS2/c1-12-5-6(8(9,10)11)13-14-7(5)3-2-4-7/h5-6H,2-4H2,1H3
InChIKeyGGXKSBPKAVLSDU-UHFFFAOYSA-N
MW244.30 g/mol
LogP3.25
Rot. Bonds1

About 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane

8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane (PubChem CID 170710588) has the molecular formula C8H11F3OS2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane.

Molecular Properties

Compound Name8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane
PubChem CID170710588
Molecular FormulaC8H11F3OS2
Molecular Weight244.30 g/mol
Exact Mass244.02
IUPAC Name8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane
SMILESCOC1C(C(F)(F)F)SSC12CCC2
InChIInChI=1S/C8H11F3OS2/c1-12-5-6(8(9,10)11)13-14-7(5)3-2-4-7/h5-6H,2-4H2,1H3
InChIKeyGGXKSBPKAVLSDU-UHFFFAOYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane?
The IUPAC name of 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane (CID 170710588) is 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane.
What is the SMILES notation for 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane?
The canonical SMILES for 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane is COC1C(C(F)(F)F)SSC12CCC2.
What is the InChIKey of 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane?
The InChIKey is GGXKSBPKAVLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3OS2/c1-12-5-6(8(9,10)11)13-14-7(5)3-2-4-7/h5-6H,2-4H2,1H3.
What are the key properties of 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane?
8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane has a molecular weight of 244.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane is sourced from PubChem (CID 170710588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).