1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol

C13H23BrN2S — CID 166536269

IUPAC1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol
SMILESCC.CC(C)(C)S.[H]/N=C(\C)c1ccc(Br)nc1
InChIInChI=1S/C7H7BrN2.C4H10S.C2H6/c1-5(9)6-2-3-7(8)10-4-6;1-4(2,3)5;1-2/h2-4,9H,1H3;5H,1-3H3;1-2H3/b9-5+;;
InChIKeyDGMJVWOCWGLYST-KJDUPKRESA-N
MW319.31 g/mol
LogP4.97
Rot. Bonds1

About 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol

1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol (PubChem CID 166536269) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol
PubChem CID166536269
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC Name1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol
SMILESCC.CC(C)(C)S.[H]/N=C(\C)c1ccc(Br)nc1
InChIInChI=1S/C7H7BrN2.C4H10S.C2H6/c1-5(9)6-2-3-7(8)10-4-6;1-4(2,3)5;1-2/h2-4,9H,1H3;5H,1-3H3;1-2H3/b9-5+;;
InChIKeyDGMJVWOCWGLYST-KJDUPKRESA-N
XLogP4.97
TPSA36.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol?
The IUPAC name of 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol (CID 166536269) is 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol is CC.CC(C)(C)S.[H]/N=C(\C)c1ccc(Br)nc1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol?
The InChIKey is DGMJVWOCWGLYST-KJDUPKRESA-N. The full InChI is InChI=1S/C7H7BrN2.C4H10S.C2H6/c1-5(9)6-2-3-7(8)10-4-6;1-4(2,3)5;1-2/h2-4,9H,1H3;5H,1-3H3;1-2H3/b9-5+;;.
What are the key properties of 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol?
1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol has a molecular weight of 319.31 g/mol, XLogP of 4.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)ethanimine;ethane;2-methylpropane-2-thiol is sourced from PubChem (CID 166536269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).