5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one

C11H10ClF3N2OS — CID 57173816

IUPAC5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one
SMILES[H]/N=C(\C(=O)C(F)(F)F)C(Cc1ccc(Cl)nc1)SC
InChIInChI=1S/C11H10ClF3N2OS/c1-19-7(9(16)10(18)11(13,14)15)4-6-2-3-8(12)17-5-6/h2-3,5,7,16H,4H2,1H3/b16-9-
InChIKeyXEGXEZUSYLYIMG-SXGWCWSVSA-N
MW310.73 g/mol
LogP3.16
Rot. Bonds5

About 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one

5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one (PubChem CID 57173816) has the molecular formula C11H10ClF3N2OS and a molecular weight of 310.73 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one
PubChem CID57173816
Molecular FormulaC11H10ClF3N2OS
Molecular Weight310.73 g/mol
Exact Mass310.02
IUPAC Name5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one
SMILES[H]/N=C(\C(=O)C(F)(F)F)C(Cc1ccc(Cl)nc1)SC
InChIInChI=1S/C11H10ClF3N2OS/c1-19-7(9(16)10(18)11(13,14)15)4-6-2-3-8(12)17-5-6/h2-3,5,7,16H,4H2,1H3/b16-9-
InChIKeyXEGXEZUSYLYIMG-SXGWCWSVSA-N
XLogP3.16
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one (CID 57173816) is 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one is [H]/N=C(\C(=O)C(F)(F)F)C(Cc1ccc(Cl)nc1)SC.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one?
The InChIKey is XEGXEZUSYLYIMG-SXGWCWSVSA-N. The full InChI is InChI=1S/C11H10ClF3N2OS/c1-19-7(9(16)10(18)11(13,14)15)4-6-2-3-8(12)17-5-6/h2-3,5,7,16H,4H2,1H3/b16-9-.
What are the key properties of 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one?
5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one has a molecular weight of 310.73 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one is sourced from PubChem (CID 57173816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).