(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one

C17H28N2O2S — CID 170854781

IUPAC(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one
SMILESCC(C)(C)/C=C(\C(C(=O)C(C)(C)C)=S(C)(C)=O)n1cccn1
InChIInChI=1S/C17H28N2O2S/c1-16(2,3)12-13(19-11-9-10-18-19)14(22(7,8)21)15(20)17(4,5)6/h9-12H,1-8H3/b13-12+
InChIKeyANBCHYBPQUMPJT-OUKQBFOZSA-N
MW324.49 g/mol
LogP3.10
Rot. Bonds3

About (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one

(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one (PubChem CID 170854781) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one.

Molecular Properties

Compound Name(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one
PubChem CID170854781
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one
SMILESCC(C)(C)/C=C(\C(C(=O)C(C)(C)C)=S(C)(C)=O)n1cccn1
InChIInChI=1S/C17H28N2O2S/c1-16(2,3)12-13(19-11-9-10-18-19)14(22(7,8)21)15(20)17(4,5)6/h9-12H,1-8H3/b13-12+
InChIKeyANBCHYBPQUMPJT-OUKQBFOZSA-N
XLogP3.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one?
The IUPAC name of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one (CID 170854781) is (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one.
What is the SMILES notation for (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one?
The canonical SMILES for (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one is CC(C)(C)/C=C(\C(C(=O)C(C)(C)C)=S(C)(C)=O)n1cccn1.
What is the InChIKey of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one?
The InChIKey is ANBCHYBPQUMPJT-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-16(2,3)12-13(19-11-9-10-18-19)14(22(7,8)21)15(20)17(4,5)6/h9-12H,1-8H3/b13-12+.
What are the key properties of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one?
(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one has a molecular weight of 324.49 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one is sourced from PubChem (CID 170854781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).