4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane

C9H13F3OS2 — CID 170710643

IUPAC4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane
SMILESCOC1C(C(F)(F)F)SSC12CCCC2
InChIInChI=1S/C9H13F3OS2/c1-13-6-7(9(10,11)12)14-15-8(6)4-2-3-5-8/h6-7H,2-5H2,1H3
InChIKeyDJKIXFRGRAYZBH-UHFFFAOYSA-N
MW258.33 g/mol
LogP3.64
Rot. Bonds1

About 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane

4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane (PubChem CID 170710643) has the molecular formula C9H13F3OS2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane.

Molecular Properties

Compound Name4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane
PubChem CID170710643
Molecular FormulaC9H13F3OS2
Molecular Weight258.33 g/mol
Exact Mass258.04
IUPAC Name4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane
SMILESCOC1C(C(F)(F)F)SSC12CCCC2
InChIInChI=1S/C9H13F3OS2/c1-13-6-7(9(10,11)12)14-15-8(6)4-2-3-5-8/h6-7H,2-5H2,1H3
InChIKeyDJKIXFRGRAYZBH-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Methoxy-7-(trifluoromethyl)-5,6-dithiaspiro[3.4]octane
CID 170710588
4-Methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane
CID 170710737
4-Methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane
CID 170710478

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane?
The IUPAC name of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane (CID 170710643) is 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane.
What is the SMILES notation for 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane?
The canonical SMILES for 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane is COC1C(C(F)(F)F)SSC12CCCC2.
What is the InChIKey of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane?
The InChIKey is DJKIXFRGRAYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3OS2/c1-13-6-7(9(10,11)12)14-15-8(6)4-2-3-5-8/h6-7H,2-5H2,1H3.
What are the key properties of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane?
4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane has a molecular weight of 258.33 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.4]nonane is sourced from PubChem (CID 170710643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).