4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C16H18NO2S+ — CID 110273026

IUPAC4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1c([S+]2CCCC2)c(O)c2cccc3c2n1CCC3
InChIInChI=1S/C16H17NO2S/c18-14-12-7-3-5-11-6-4-8-17(13(11)12)16(19)15(14)20-9-1-2-10-20/h3,5,7H,1-2,4,6,8-10H2/p+1
InChIKeyICKOLJIKEVLJPD-UHFFFAOYSA-O
MW288.39 g/mol
LogP2.42
Rot. Bonds1

About 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 110273026) has the molecular formula C16H18NO2S+ and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID110273026
Molecular FormulaC16H18NO2S+
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1c([S+]2CCCC2)c(O)c2cccc3c2n1CCC3
InChIInChI=1S/C16H17NO2S/c18-14-12-7-3-5-11-6-4-8-17(13(11)12)16(19)15(14)20-9-1-2-10-20/h3,5,7H,1-2,4,6,8-10H2/p+1
InChIKeyICKOLJIKEVLJPD-UHFFFAOYSA-O
XLogP2.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54687818
3-anilino-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54718985
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
N-cycloheptyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54695774
N-butan-2-yl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676416
3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 154882482
3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 135430122
N-(2-bromophenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54688570
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
CID 54708192
4-hydroxy-2-oxo-N-pyrazin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717962
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium chloride
CID 54741233

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 110273026) is 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=c1c([S+]2CCCC2)c(O)c2cccc3c2n1CCC3.
What is the InChIKey of 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is ICKOLJIKEVLJPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17NO2S/c18-14-12-7-3-5-11-6-4-8-17(13(11)12)16(19)15(14)20-9-1-2-10-20/h3,5,7H,1-2,4,6,8-10H2/p+1.
What are the key properties of 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 110273026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).