4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane

C10H15F3OS2 — CID 170710737

IUPAC4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane
SMILESCOC1C(C(F)(F)F)SSC12CCCCC2
InChIInChI=1S/C10H15F3OS2/c1-14-7-8(10(11,12)13)15-16-9(7)5-3-2-4-6-9/h7-8H,2-6H2,1H3
InChIKeyMFWRNMGWRUPJAZ-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.03
Rot. Bonds1

About 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane

4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane (PubChem CID 170710737) has the molecular formula C10H15F3OS2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane.

Molecular Properties

Compound Name4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane
PubChem CID170710737
Molecular FormulaC10H15F3OS2
Molecular Weight272.36 g/mol
Exact Mass272.05
IUPAC Name4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane
SMILESCOC1C(C(F)(F)F)SSC12CCCCC2
InChIInChI=1S/C10H15F3OS2/c1-14-7-8(10(11,12)13)15-16-9(7)5-3-2-4-6-9/h7-8H,2-6H2,1H3
InChIKeyMFWRNMGWRUPJAZ-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.03
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 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane?
The IUPAC name of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane (CID 170710737) is 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane.
What is the SMILES notation for 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane?
The canonical SMILES for 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane is COC1C(C(F)(F)F)SSC12CCCCC2.
What is the InChIKey of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane?
The InChIKey is MFWRNMGWRUPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3OS2/c1-14-7-8(10(11,12)13)15-16-9(7)5-3-2-4-6-9/h7-8H,2-6H2,1H3.
What are the key properties of 4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane?
4-methoxy-3-(trifluoromethyl)-1,2-dithiaspiro[4.5]decane has a molecular weight of 272.36 g/mol, XLogP of 4.03, 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[4.5]decane is sourced from PubChem (CID 170710737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).