8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one

C17H21O2S+ — CID 154598432

IUPAC8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(C)c1ccc([S+]2C3CC4OC(=O)C(C3)C42)cc1
InChIInChI=1S/C17H21O2S/c1-17(2,3)10-4-6-11(7-5-10)20-12-8-13-15(20)14(9-12)19-16(13)18/h4-7,12-15H,8-9H2,1-3H3/q+1
InChIKeyUGKKTDFSTCPGCS-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.05
Rot. Bonds1

About 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one

8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 154598432) has the molecular formula C17H21O2S+ and a molecular weight of 289.42 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID154598432
Molecular FormulaC17H21O2S+
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(C)c1ccc([S+]2C3CC4OC(=O)C(C3)C42)cc1
InChIInChI=1S/C17H21O2S/c1-17(2,3)10-4-6-11(7-5-10)20-12-8-13-15(20)14(9-12)19-16(13)18/h4-7,12-15H,8-9H2,1-3H3/q+1
InChIKeyUGKKTDFSTCPGCS-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one (CID 154598432) is 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one is CC(C)(C)c1ccc([S+]2C3CC4OC(=O)C(C3)C42)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is UGKKTDFSTCPGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O2S/c1-17(2,3)10-4-6-11(7-5-10)20-12-8-13-15(20)14(9-12)19-16(13)18/h4-7,12-15H,8-9H2,1-3H3/q+1.
What are the key properties of 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one?
8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 289.42 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 154598432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).