(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate

C17H17NOS2 — CID 23659563

IUPAC(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate
SMILESCCSC(=S)/C(=C(\[O-])c1ccccc1)[n+]1ccc(C)cc1
InChIInChI=1S/C17H17NOS2/c1-3-21-17(20)15(18-11-9-13(2)10-12-18)16(19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyPSGDBHHMSRHPND-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.05
Rot. Bonds4

About (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate

(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 23659563) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate
PubChem CID23659563
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate
SMILESCCSC(=S)/C(=C(\[O-])c1ccccc1)[n+]1ccc(C)cc1
InChIInChI=1S/C17H17NOS2/c1-3-21-17(20)15(18-11-9-13(2)10-12-18)16(19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyPSGDBHHMSRHPND-UHFFFAOYSA-N
XLogP3.05
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 23659368
3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5111417
ethyl benzenecarbodithioate
CID 578579
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
(E)-1,2-diphenylethene-1,2-diolate
CID 14292352
1-[(Z)-2-ethylsulfanyl-2-phenylethenyl]-4-methylbenzene
CID 71562360
1-(4-chlorophenyl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861383
(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate
CID 6915850
(E)-[ethylsulfanyl(phenyl)methylidene]-hydroxy-methylazanium iodide
CID 134988460
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate (CID 23659563) is (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate is CCSC(=S)/C(=C(\[O-])c1ccccc1)[n+]1ccc(C)cc1.
What is the InChIKey of (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is PSGDBHHMSRHPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-3-21-17(20)15(18-11-9-13(2)10-12-18)16(19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3.
What are the key properties of (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate?
(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 315.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 23659563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).