9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane

C19H23OS+ — CID 153168644

IUPAC9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane
SMILESCOc1ccc([S+]2C3CCCC2CCC3)c2ccccc12
InChIInChI=1S/C19H23OS/c1-20-18-12-13-19(17-11-3-2-10-16(17)18)21-14-6-4-7-15(21)9-5-8-14/h2-3,10-15H,4-9H2,1H3/q+1
InChIKeyWDTLFOHGCFQPLB-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.93
Rot. Bonds2

About 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane

9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane (PubChem CID 153168644) has the molecular formula C19H23OS+ and a molecular weight of 299.46 g/mol. Its IUPAC name is 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane
PubChem CID153168644
Molecular FormulaC19H23OS+
Molecular Weight299.46 g/mol
Exact Mass299.15
IUPAC Name9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane
SMILESCOc1ccc([S+]2C3CCCC2CCC3)c2ccccc12
InChIInChI=1S/C19H23OS/c1-20-18-12-13-19(17-11-3-2-10-16(17)18)21-14-6-4-7-15(21)9-5-8-14/h2-3,10-15H,4-9H2,1H3/q+1
InChIKeyWDTLFOHGCFQPLB-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane?
The IUPAC name of 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane (CID 153168644) is 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane is COc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.
What is the InChIKey of 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane?
The InChIKey is WDTLFOHGCFQPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23OS/c1-20-18-12-13-19(17-11-3-2-10-16(17)18)21-14-6-4-7-15(21)9-5-8-14/h2-3,10-15H,4-9H2,1H3/q+1.
What are the key properties of 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane?
9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane has a molecular weight of 299.46 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane is sourced from PubChem (CID 153168644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).