1-oxido-4-prop-2-enylsulfanylpyridin-1-ium

C8H9NOS — CID 70433744

IUPAC1-oxido-4-prop-2-enylsulfanylpyridin-1-ium
SMILESC=CCSc1cc[n+]([O-])cc1
InChIInChI=1S/C8H9NOS/c1-2-7-11-8-3-5-9(10)6-4-8/h2-6H,1,7H2
InChIKeyAPYUADRRQIERMP-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.60
Rot. Bonds3

About 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium

1-oxido-4-prop-2-enylsulfanylpyridin-1-ium (PubChem CID 70433744) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-prop-2-enylsulfanylpyridin-1-ium
PubChem CID70433744
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-oxido-4-prop-2-enylsulfanylpyridin-1-ium
SMILESC=CCSc1cc[n+]([O-])cc1
InChIInChI=1S/C8H9NOS/c1-2-7-11-8-3-5-9(10)6-4-8/h2-6H,1,7H2
InChIKeyAPYUADRRQIERMP-UHFFFAOYSA-N
XLogP1.60
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium?
The IUPAC name of 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium (CID 70433744) is 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium.
What is the SMILES notation for 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium?
The canonical SMILES for 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium is C=CCSc1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium?
The InChIKey is APYUADRRQIERMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-7-11-8-3-5-9(10)6-4-8/h2-6H,1,7H2.
What are the key properties of 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium?
1-oxido-4-prop-2-enylsulfanylpyridin-1-ium has a molecular weight of 167.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-prop-2-enylsulfanylpyridin-1-ium is sourced from PubChem (CID 70433744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).