6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium

C12H11F2N2S2+ — CID 15125706

IUPAC6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium
SMILESCSc1scc2[n+]1-c1ccc(F)c(F)c1N(C)C2
InChIInChI=1S/C12H11F2N2S2/c1-15-5-7-6-18-12(17-2)16(7)9-4-3-8(13)10(14)11(9)15/h3-4,6H,5H2,1-2H3/q+1
InChIKeyZAOFYFSNYIOOBB-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.97
Rot. Bonds1

About 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium

6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium (PubChem CID 15125706) has the molecular formula C12H11F2N2S2+ and a molecular weight of 285.36 g/mol. Its IUPAC name is 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium.

Molecular Properties

Compound Name6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium
PubChem CID15125706
Molecular FormulaC12H11F2N2S2+
Molecular Weight285.36 g/mol
Exact Mass285.03
IUPAC Name6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium
SMILESCSc1scc2[n+]1-c1ccc(F)c(F)c1N(C)C2
InChIInChI=1S/C12H11F2N2S2/c1-15-5-7-6-18-12(17-2)16(7)9-4-3-8(13)10(14)11(9)15/h3-4,6H,5H2,1-2H3/q+1
InChIKeyZAOFYFSNYIOOBB-UHFFFAOYSA-N
XLogP2.97
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
The IUPAC name of 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium (CID 15125706) is 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium.
What is the SMILES notation for 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
The canonical SMILES for 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium is CSc1scc2[n+]1-c1ccc(F)c(F)c1N(C)C2.
What is the InChIKey of 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
The InChIKey is ZAOFYFSNYIOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N2S2/c1-15-5-7-6-18-12(17-2)16(7)9-4-3-8(13)10(14)11(9)15/h3-4,6H,5H2,1-2H3/q+1.
What are the key properties of 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium?
6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium has a molecular weight of 285.36 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-5-methyl-1-methylsulfanyl-4H-[1,3]thiazolo[3,4-a]quinoxalin-10-ium is sourced from PubChem (CID 15125706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).