ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate

C14H16F2N2O2S2 — CID 90385824

IUPACethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C1(SCCS1)C1CC21
InChIInChI=1S/C14H16F2N2O2S2/c1-2-20-9(19)6-18-12-10(11(17-18)13(15)16)7-5-8(7)14(12)21-3-4-22-14/h7-8,13H,2-6H2,1H3
InChIKeyYXFKKLLBEIZKAO-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.13
Rot. Bonds4

About ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate

ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate (PubChem CID 90385824) has the molecular formula C14H16F2N2O2S2 and a molecular weight of 346.42 g/mol. Its IUPAC name is ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate
PubChem CID90385824
Molecular FormulaC14H16F2N2O2S2
Molecular Weight346.42 g/mol
Exact Mass346.06
IUPAC Nameethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C1(SCCS1)C1CC21
InChIInChI=1S/C14H16F2N2O2S2/c1-2-20-9(19)6-18-12-10(11(17-18)13(15)16)7-5-8(7)14(12)21-3-4-22-14/h7-8,13H,2-6H2,1H3
InChIKeyYXFKKLLBEIZKAO-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
The IUPAC name of ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate (CID 90385824) is ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate.
What is the SMILES notation for ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
The canonical SMILES for ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1C1(SCCS1)C1CC21.
What is the InChIKey of ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
The InChIKey is YXFKKLLBEIZKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S2/c1-2-20-9(19)6-18-12-10(11(17-18)13(15)16)7-5-8(7)14(12)21-3-4-22-14/h7-8,13H,2-6H2,1H3.
What are the key properties of ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate?
ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate has a molecular weight of 346.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9'-(difluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]-7'-yl]acetate is sourced from PubChem (CID 90385824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).