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

C16H15NOS2 — CID 23659368

IUPAC(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCSC(=S)/C(=C(\[O-])c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H15NOS2/c1-2-20-16(19)14(17-11-7-4-8-12-17)15(18)13-9-5-3-6-10-13/h3-12H,2H2,1H3
InChIKeyWVXNBPOPOWBRBM-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.74
Rot. Bonds4

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

(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 23659368) has the molecular formula C16H15NOS2 and a molecular weight of 301.44 g/mol. Its IUPAC name is (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID23659368
Molecular FormulaC16H15NOS2
Molecular Weight301.44 g/mol
Exact Mass301.06
IUPAC Name(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCSC(=S)/C(=C(\[O-])c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H15NOS2/c1-2-20-16(19)14(17-11-7-4-8-12-17)15(18)13-9-5-3-6-10-13/h3-12H,2H2,1H3
InChIKeyWVXNBPOPOWBRBM-UHFFFAOYSA-N
XLogP2.74
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 23659368) is (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is CCSC(=S)/C(=C(\[O-])c1ccccc1)[n+]1ccccc1.
What is the InChIKey of (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is WVXNBPOPOWBRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS2/c1-2-20-16(19)14(17-11-7-4-8-12-17)15(18)13-9-5-3-6-10-13/h3-12H,2H2,1H3.
What are the key properties of (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 301.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 23659368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).