3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane

C16H18F2OS2 — CID 123498867

IUPAC3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane
SMILESFc1ccc2c(c1F)C1(SCCS1)C(C1CCCOC1)C2
InChIInChI=1S/C16H18F2OS2/c17-13-4-3-10-8-12(11-2-1-5-19-9-11)16(14(10)15(13)18)20-6-7-21-16/h3-4,11-12H,1-2,5-9H2
InChIKeyLANSPSLMLHDFCD-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.20
Rot. Bonds1

About 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane

3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane (PubChem CID 123498867) has the molecular formula C16H18F2OS2 and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane.

Molecular Properties

Compound Name3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane
PubChem CID123498867
Molecular FormulaC16H18F2OS2
Molecular Weight328.45 g/mol
Exact Mass328.08
IUPAC Name3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane
SMILESFc1ccc2c(c1F)C1(SCCS1)C(C1CCCOC1)C2
InChIInChI=1S/C16H18F2OS2/c17-13-4-3-10-8-12(11-2-1-5-19-9-11)16(14(10)15(13)18)20-6-7-21-16/h3-4,11-12H,1-2,5-9H2
InChIKeyLANSPSLMLHDFCD-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane?
The IUPAC name of 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane (CID 123498867) is 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane.
What is the SMILES notation for 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane?
The canonical SMILES for 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane is Fc1ccc2c(c1F)C1(SCCS1)C(C1CCCOC1)C2.
What is the InChIKey of 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane?
The InChIKey is LANSPSLMLHDFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2OS2/c17-13-4-3-10-8-12(11-2-1-5-19-9-11)16(14(10)15(13)18)20-6-7-21-16/h3-4,11-12H,1-2,5-9H2.
What are the key properties of 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane?
3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane has a molecular weight of 328.45 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane is sourced from PubChem (CID 123498867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).