(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile

C15H12N2O2S — CID 6478045

IUPAC(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)Sc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H12N2O2S/c1-19-13-7-5-12(6-8-13)10-14(11-16)20-15-4-2-3-9-17(15)18/h2-10H,1H3/b14-10-
InChIKeyADLWVRIUBBBTBG-UVTDQMKNSA-N
MW284.34 g/mol
LogP2.99
Rot. Bonds4

About (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile

(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile (PubChem CID 6478045) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
PubChem CID6478045
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)Sc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H12N2O2S/c1-19-13-7-5-12(6-8-13)10-14(11-16)20-15-4-2-3-9-17(15)18/h2-10H,1H3/b14-10-
InChIKeyADLWVRIUBBBTBG-UVTDQMKNSA-N
XLogP2.99
TPSA59.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
(E)-2-(2-hydroxyphenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-enenitrile
CID 6478651
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 11816521
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile
CID 139229310
2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 20835281
N-[(4-methoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 28607344
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile (CID 6478045) is (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile is COc1ccc(/C=C(/C#N)Sc2cccc[n+]2[O-])cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile?
The InChIKey is ADLWVRIUBBBTBG-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-19-13-7-5-12(6-8-13)10-14(11-16)20-15-4-2-3-9-17(15)18/h2-10H,1H3/b14-10-.
What are the key properties of (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile?
(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile has a molecular weight of 284.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile is sourced from PubChem (CID 6478045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).