methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane

C14H17N3O2S — CID 89368714

IUPACmethyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane
SMILESCc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1
InChIInChI=1S/C14H17N3O2S/c1-11-7-8-13(10-15-11)12(2)20(3,19)16-14-6-4-5-9-17(14)18/h4-10,12H,1-3H3
InChIKeyFYSKNEJMKRMKHG-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.51
Rot. Bonds3

About methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane

methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane (PubChem CID 89368714) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namemethyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane
PubChem CID89368714
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane
SMILESCc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1
InChIInChI=1S/C14H17N3O2S/c1-11-7-8-13(10-15-11)12(2)20(3,19)16-14-6-4-5-9-17(14)18/h4-10,12H,1-3H3
InChIKeyFYSKNEJMKRMKHG-UHFFFAOYSA-N
XLogP2.51
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane?
The IUPAC name of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane (CID 89368714) is methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane.
What is the SMILES notation for methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane?
The canonical SMILES for methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane is Cc1ccc(C(C)S(C)(=O)=Nc2cccc[n+]2[O-])cn1.
What is the InChIKey of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane?
The InChIKey is FYSKNEJMKRMKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11-7-8-13(10-15-11)12(2)20(3,19)16-14-6-4-5-9-17(14)18/h4-10,12H,1-3H3.
What are the key properties of methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane?
methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane has a molecular weight of 291.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-(6-methyl-3-pyridinyl)ethyl]-(1-oxidopyridin-1-ium-2-yl)imino-oxo-λ6-sulfane is sourced from PubChem (CID 89368714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).