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

C15H21F3N2O2S2 — CID 144505352

IUPACethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate
SMILESCC.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(CC2)SCCS1
InChIInChI=1S/C13H15F3N2O2S2.C2H6/c1-2-20-9(19)7-18-11-8(10(17-18)13(14,15)16)3-4-12(11)21-5-6-22-12;1-2/h2-7H2,1H3;1-2H3
InChIKeyWBWRYXNCZRQOEH-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.07
Rot. Bonds3

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

ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate (PubChem CID 144505352) has the molecular formula C15H21F3N2O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate
PubChem CID144505352
Molecular FormulaC15H21F3N2O2S2
Molecular Weight382.47 g/mol
Exact Mass382.10
IUPAC Nameethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate
SMILESCC.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(CC2)SCCS1
InChIInChI=1S/C13H15F3N2O2S2.C2H6/c1-2-20-9(19)7-18-11-8(10(17-18)13(14,15)16)3-4-12(11)21-5-6-22-12;1-2/h2-7H2,1H3;1-2H3
InChIKeyWBWRYXNCZRQOEH-UHFFFAOYSA-N
XLogP4.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?
The IUPAC name of ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate (CID 144505352) is ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate.
What is the SMILES notation for ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?
The canonical SMILES for ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate is CC.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(CC2)SCCS1.
What is the InChIKey of ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?
The InChIKey is WBWRYXNCZRQOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S2.C2H6/c1-2-20-9(19)7-18-11-8(10(17-18)13(14,15)16)3-4-12(11)21-5-6-22-12;1-2/h2-7H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?
ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate has a molecular weight of 382.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate is sourced from PubChem (CID 144505352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).