2-quinoxalin-6-ylpropane-1-thiol

C11H12N2S — CID 170117994

IUPAC2-quinoxalin-6-ylpropane-1-thiol
SMILESCC(CS)c1ccc2nccnc2c1
InChIInChI=1S/C11H12N2S/c1-8(7-14)9-2-3-10-11(6-9)13-5-4-12-10/h2-6,8,14H,7H2,1H3
InChIKeyNGURDCAJOPSYPP-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.66
Rot. Bonds2

About 2-quinoxalin-6-ylpropane-1-thiol

2-quinoxalin-6-ylpropane-1-thiol (PubChem CID 170117994) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2-quinoxalin-6-ylpropane-1-thiol.

Molecular Properties

Compound Name2-quinoxalin-6-ylpropane-1-thiol
PubChem CID170117994
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2-quinoxalin-6-ylpropane-1-thiol
SMILESCC(CS)c1ccc2nccnc2c1
InChIInChI=1S/C11H12N2S/c1-8(7-14)9-2-3-10-11(6-9)13-5-4-12-10/h2-6,8,14H,7H2,1H3
InChIKeyNGURDCAJOPSYPP-UHFFFAOYSA-N
XLogP2.66
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-quinoxalin-6-ylpropane-1-thiol?
The IUPAC name of 2-quinoxalin-6-ylpropane-1-thiol (CID 170117994) is 2-quinoxalin-6-ylpropane-1-thiol.
What is the SMILES notation for 2-quinoxalin-6-ylpropane-1-thiol?
The canonical SMILES for 2-quinoxalin-6-ylpropane-1-thiol is CC(CS)c1ccc2nccnc2c1.
What is the InChIKey of 2-quinoxalin-6-ylpropane-1-thiol?
The InChIKey is NGURDCAJOPSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-8(7-14)9-2-3-10-11(6-9)13-5-4-12-10/h2-6,8,14H,7H2,1H3.
What are the key properties of 2-quinoxalin-6-ylpropane-1-thiol?
2-quinoxalin-6-ylpropane-1-thiol has a molecular weight of 204.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinoxalin-6-ylpropane-1-thiol is sourced from PubChem (CID 170117994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).