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

C14H18F2N2O2S2 — CID 89351262

IUPACethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C14H18F2N2O2S2/c1-2-20-10(19)8-18-12-9(11(17-18)13(15)16)4-3-5-14(12)21-6-7-22-14/h13H,2-8H2,1H3
InChIKeyQTCZKHDESSYGFS-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.35
Rot. Bonds4

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

ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate (PubChem CID 89351262) has the molecular formula C14H18F2N2O2S2 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate
PubChem CID89351262
Molecular FormulaC14H18F2N2O2S2
Molecular Weight348.44 g/mol
Exact Mass348.08
IUPAC Nameethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C14H18F2N2O2S2/c1-2-20-10(19)8-18-12-9(11(17-18)13(15)16)4-3-5-14(12)21-6-7-22-14/h13H,2-8H2,1H3
InChIKeyQTCZKHDESSYGFS-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate?
The IUPAC name of ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate (CID 89351262) is ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1C1(CCC2)SCCS1.
What is the InChIKey of ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate?
The InChIKey is QTCZKHDESSYGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S2/c1-2-20-10(19)8-18-12-9(11(17-18)13(15)16)4-3-5-14(12)21-6-7-22-14/h13H,2-8H2,1H3.
What are the key properties of ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate?
ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate has a molecular weight of 348.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3'-(difluoromethyl)spiro[1,3-dithiolane-2,7'-5,6-dihydro-4H-indazole]-1'-yl]acetate is sourced from PubChem (CID 89351262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).