9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane

C18H27OS+ — CID 154598511

IUPAC9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane
SMILESCCCCOc1ccc([S+]2C3CCCC2CCC3)cc1
InChIInChI=1S/C18H27OS/c1-2-3-14-19-15-10-12-18(13-11-15)20-16-6-4-7-17(20)9-5-8-16/h10-13,16-17H,2-9,14H2,1H3/q+1
InChIKeyIJWSVRKYEWDZIJ-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.95
Rot. Bonds5

About 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane

9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane (PubChem CID 154598511) has the molecular formula C18H27OS+ and a molecular weight of 291.48 g/mol. Its IUPAC name is 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane
PubChem CID154598511
Molecular FormulaC18H27OS+
Molecular Weight291.48 g/mol
Exact Mass291.18
IUPAC Name9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane
SMILESCCCCOc1ccc([S+]2C3CCCC2CCC3)cc1
InChIInChI=1S/C18H27OS/c1-2-3-14-19-15-10-12-18(13-11-15)20-16-6-4-7-17(20)9-5-8-16/h10-13,16-17H,2-9,14H2,1H3/q+1
InChIKeyIJWSVRKYEWDZIJ-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane with MolForge

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

Launch Full Analysis

Related Compounds

1,4-dipentoxybenzene
CID 18314717
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
4-butoxy-N-cyclobutylbenzamide
CID 71449411
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
2-(4-butoxyphenyl)thiolane
CID 174508841
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 102552192

Frequently Asked Questions

What is the IUPAC name of 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane?
The IUPAC name of 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane (CID 154598511) is 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane is CCCCOc1ccc([S+]2C3CCCC2CCC3)cc1.
What is the InChIKey of 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane?
The InChIKey is IJWSVRKYEWDZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27OS/c1-2-3-14-19-15-10-12-18(13-11-15)20-16-6-4-7-17(20)9-5-8-16/h10-13,16-17H,2-9,14H2,1H3/q+1.
What are the key properties of 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane?
9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane has a molecular weight of 291.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butoxyphenyl)-9-thioniabicyclo[3.3.1]nonane is sourced from PubChem (CID 154598511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).