ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate

C14H17F3N2O2S2 — CID 89369954

IUPACethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21SCCS1
InChIInChI=1S/C14H17F3N2O2S2/c1-2-21-10(20)8-19-9-4-3-5-13(22-6-7-23-13)11(9)12(18-19)14(15,16)17/h2-8H2,1H3
InChIKeyGHMVGBJPZTVQFH-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.43
Rot. Bonds3

About ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate

ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate (PubChem CID 89369954) has the molecular formula C14H17F3N2O2S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate
PubChem CID89369954
Molecular FormulaC14H17F3N2O2S2
Molecular Weight366.43 g/mol
Exact Mass366.07
IUPAC Nameethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21SCCS1
InChIInChI=1S/C14H17F3N2O2S2/c1-2-21-10(20)8-19-9-4-3-5-13(22-6-7-23-13)11(9)12(18-19)14(15,16)17/h2-8H2,1H3
InChIKeyGHMVGBJPZTVQFH-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.43
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'-6,7-dihydro-5H-indazole]-1'-yl]acetate?
The IUPAC name of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate (CID 89369954) is ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21SCCS1.
What is the InChIKey of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate?
The InChIKey is GHMVGBJPZTVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S2/c1-2-21-10(20)8-19-9-4-3-5-13(22-6-7-23-13)11(9)12(18-19)14(15,16)17/h2-8H2,1H3.
What are the key properties of ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate?
ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate has a molecular weight of 366.43 g/mol, XLogP of 3.43, 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'-6,7-dihydro-5H-indazole]-1'-yl]acetate is sourced from PubChem (CID 89369954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).