(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one

C23H40N2O2S — CID 170854798

IUPAC(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one
SMILESCCCC(CCC)(CCC)C(=O)C(/C(=C\C(C)(C)C)n1cccn1)=S(C)(C)=O
InChIInChI=1S/C23H40N2O2S/c1-9-13-23(14-10-2,15-11-3)21(26)20(28(7,8)27)19(18-22(4,5)6)25-17-12-16-24-25/h12,16-18H,9-11,13-15H2,1-8H3/b19-18+
InChIKeyPDRZEVKMMIPJQG-VHEBQXMUSA-N
MW408.65 g/mol
LogP5.44
Rot. Bonds10

About (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one

(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one (PubChem CID 170854798) has the molecular formula C23H40N2O2S and a molecular weight of 408.65 g/mol. Its IUPAC name is (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one.

Molecular Properties

Compound Name(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one
PubChem CID170854798
Molecular FormulaC23H40N2O2S
Molecular Weight408.65 g/mol
Exact Mass408.28
IUPAC Name(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one
SMILESCCCC(CCC)(CCC)C(=O)C(/C(=C\C(C)(C)C)n1cccn1)=S(C)(C)=O
InChIInChI=1S/C23H40N2O2S/c1-9-13-23(14-10-2,15-11-3)21(26)20(28(7,8)27)19(18-22(4,5)6)25-17-12-16-24-25/h12,16-18H,9-11,13-15H2,1-8H3/b19-18+
InChIKeyPDRZEVKMMIPJQG-VHEBQXMUSA-N
XLogP5.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 55.44
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)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one?
The IUPAC name of (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one (CID 170854798) is (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one.
What is the SMILES notation for (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one?
The canonical SMILES for (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one is CCCC(CCC)(CCC)C(=O)C(/C(=C\C(C)(C)C)n1cccn1)=S(C)(C)=O.
What is the InChIKey of (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one?
The InChIKey is PDRZEVKMMIPJQG-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H40N2O2S/c1-9-13-23(14-10-2,15-11-3)21(26)20(28(7,8)27)19(18-22(4,5)6)25-17-12-16-24-25/h12,16-18H,9-11,13-15H2,1-8H3/b19-18+.
What are the key properties of (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one?
(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one has a molecular weight of 408.65 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one is sourced from PubChem (CID 170854798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).