1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C17H21NO2S — CID 4173597

IUPAC1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO2S/c19-15(11-21-16-3-1-2-4-18(16)20)17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2
InChIKeyMWTSSRQBQIHWBR-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.20
Rot. Bonds4

About 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 4173597) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID4173597
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO2S/c19-15(11-21-16-3-1-2-4-18(16)20)17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2
InChIKeyMWTSSRQBQIHWBR-UHFFFAOYSA-N
XLogP3.20
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 4173597) is 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is MWTSSRQBQIHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-15(11-21-16-3-1-2-4-18(16)20)17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2.
What are the key properties of 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 303.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 4173597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).