3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C16H22OS — CID 171958953

IUPAC3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(C)cc(C2(O)CC3CCCC(C2)S3)c1
InChIInChI=1S/C16H22OS/c1-11-6-12(2)8-13(7-11)16(17)9-14-4-3-5-15(10-16)18-14/h6-8,14-15,17H,3-5,9-10H2,1-2H3
InChIKeyAUBOXNSKBMIPQH-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.94
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171958953) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171958953
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(C)cc(C2(O)CC3CCCC(C2)S3)c1
InChIInChI=1S/C16H22OS/c1-11-6-12(2)8-13(7-11)16(17)9-14-4-3-5-15(10-16)18-14/h6-8,14-15,17H,3-5,9-10H2,1-2H3
InChIKeyAUBOXNSKBMIPQH-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171962086
3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171954650
3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171960357
3-(3,5-dimethylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63588116
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963326
3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171954874
3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171955564
3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171951782
3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963077
3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961451
3-quinolin-7-yl-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956078
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964045

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171958953) is 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is Cc1cc(C)cc(C2(O)CC3CCCC(C2)S3)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is AUBOXNSKBMIPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-11-6-12(2)8-13(7-11)16(17)9-14-4-3-5-15(10-16)18-14/h6-8,14-15,17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 262.42 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171958953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).