ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate

C13H15F3N2O2S2 — CID 86719892

IUPACethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC21SCCS1
InChIInChI=1S/C13H15F3N2O2S2/c1-2-20-9(19)7-18-8-3-4-12(21-5-6-22-12)10(8)11(17-18)13(14,15)16/h2-7H2,1H3
InChIKeyFSPWHXAZFVNYCC-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.04
Rot. Bonds3

About ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate

ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate (PubChem CID 86719892) has the molecular formula C13H15F3N2O2S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate
PubChem CID86719892
Molecular FormulaC13H15F3N2O2S2
Molecular Weight352.40 g/mol
Exact Mass352.05
IUPAC Nameethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC21SCCS1
InChIInChI=1S/C13H15F3N2O2S2/c1-2-20-9(19)7-18-8-3-4-12(21-5-6-22-12)10(8)11(17-18)13(14,15)16/h2-7H2,1H3
InChIKeyFSPWHXAZFVNYCC-UHFFFAOYSA-N
XLogP3.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate?
The IUPAC name of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate (CID 86719892) is ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC21SCCS1.
What is the InChIKey of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate?
The InChIKey is FSPWHXAZFVNYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S2/c1-2-20-9(19)7-18-8-3-4-12(21-5-6-22-12)10(8)11(17-18)13(14,15)16/h2-7H2,1H3.
What are the key properties of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate?
ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate has a molecular weight of 352.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-1'-yl]acetate is sourced from PubChem (CID 86719892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).