methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate

C12H9F3N2O2S — CID 1487282

IUPACmethyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c1-19-9(18)6-20-11-10(12(13,14)15)16-7-4-2-3-5-8(7)17-11/h2-5H,6H2,1H3
InChIKeyYGIGUXQLMWBZDO-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate

methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate (PubChem CID 1487282) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate
PubChem CID1487282
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Namemethyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c1-19-9(18)6-20-11-10(12(13,14)15)16-7-4-2-3-5-8(7)17-11/h2-5H,6H2,1H3
InChIKeyYGIGUXQLMWBZDO-UHFFFAOYSA-N
XLogP2.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate (CID 1487282) is methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate is COC(=O)CSc1nc2ccccc2nc1C(F)(F)F.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate?
The InChIKey is YGIGUXQLMWBZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-19-9(18)6-20-11-10(12(13,14)15)16-7-4-2-3-5-8(7)17-11/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate?
methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate has a molecular weight of 302.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate is sourced from PubChem (CID 1487282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).