3-quinoxalin-2-ylprop-2-ynyl methanesulfonate

C12H10N2O3S — CID 162660462

IUPAC3-quinoxalin-2-ylprop-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#Cc1cnc2ccccc2n1
InChIInChI=1S/C12H10N2O3S/c1-18(15,16)17-8-4-5-10-9-13-11-6-2-3-7-12(11)14-10/h2-3,6-7,9H,8H2,1H3
InChIKeyZZSKGOAIBWETOK-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.96
Rot. Bonds2

About 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate

3-quinoxalin-2-ylprop-2-ynyl methanesulfonate (PubChem CID 162660462) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-quinoxalin-2-ylprop-2-ynyl methanesulfonate
PubChem CID162660462
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-quinoxalin-2-ylprop-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#Cc1cnc2ccccc2n1
InChIInChI=1S/C12H10N2O3S/c1-18(15,16)17-8-4-5-10-9-13-11-6-2-3-7-12(11)14-10/h2-3,6-7,9H,8H2,1H3
InChIKeyZZSKGOAIBWETOK-UHFFFAOYSA-N
XLogP0.96
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Quinalphos
CID 26124
Quinoxaline
CID 7045
2-Methylquinoxaline
CID 23686
1-Methylquinoxalin-1-ium
CID 162162
2-(Methylsulfonyl)quinoxaline
CID 85363
Quinoxaline-2-carbaldehyde oxime
CID 135645583
1-Methylquinoxalin-1-ium iodide
CID 11651946
3-Quinoxalin-2-ylprop-2-ynal
CID 22630909
2-Ethylquinoxaline
CID 12361187
Quinalphos-methyl
CID 202963
2-Ethynylquinoxaline
CID 10511060
Quinoxalin-6-ylboronic acid
CID 45073596

Frequently Asked Questions

What is the IUPAC name of 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate?
The IUPAC name of 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate (CID 162660462) is 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate?
The canonical SMILES for 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate is CS(=O)(=O)OCC#Cc1cnc2ccccc2n1.
What is the InChIKey of 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate?
The InChIKey is ZZSKGOAIBWETOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-18(15,16)17-8-4-5-10-9-13-11-6-2-3-7-12(11)14-10/h2-3,6-7,9H,8H2,1H3.
What are the key properties of 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate?
3-quinoxalin-2-ylprop-2-ynyl methanesulfonate has a molecular weight of 262.29 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinoxalin-2-ylprop-2-ynyl methanesulfonate is sourced from PubChem (CID 162660462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).