methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate

C16H14NO3S+ — CID 175434428

IUPACmethyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
SMILESCOC(=O)/C(=C(/S)C(=O)c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H13NO3S/c1-20-16(19)13(17-10-6-3-7-11-17)15(21)14(18)12-8-4-2-5-9-12/h2-11H,1H3/p+1
InChIKeyNCCPUFVPPNZYRD-UHFFFAOYSA-O
MW300.36 g/mol
LogP2.13
Rot. Bonds4

About methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate

methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate (PubChem CID 175434428) has the molecular formula C16H14NO3S+ and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
PubChem CID175434428
Molecular FormulaC16H14NO3S+
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Namemethyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
SMILESCOC(=O)/C(=C(/S)C(=O)c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H13NO3S/c1-20-16(19)13(17-10-6-3-7-11-17)15(21)14(18)12-8-4-2-5-9-12/h2-11H,1H3/p+1
InChIKeyNCCPUFVPPNZYRD-UHFFFAOYSA-O
XLogP2.13
TPSA47.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate
CID 175434424
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
CID 12684156
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate
CID 134923915
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate (CID 175434428) is methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate is COC(=O)/C(=C(/S)C(=O)c1ccccc1)[n+]1ccccc1.
What is the InChIKey of methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate?
The InChIKey is NCCPUFVPPNZYRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NO3S/c1-20-16(19)13(17-10-6-3-7-11-17)15(21)14(18)12-8-4-2-5-9-12/h2-11H,1H3/p+1.
What are the key properties of methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate?
methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate is sourced from PubChem (CID 175434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).