3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C17H24O2S — CID 171954874

IUPAC3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCCC(C2)S3)c(C)c1
InChIInChI=1S/C17H24O2S/c1-11-7-13(19-3)8-12(2)16(11)17(18)9-14-5-4-6-15(10-17)20-14/h7-8,14-15,18H,4-6,9-10H2,1-3H3
InChIKeyPBAOMKXAMJDKFN-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.95
Rot. Bonds2

About 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954874) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954874
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCCC(C2)S3)c(C)c1
InChIInChI=1S/C17H24O2S/c1-11-7-13(19-3)8-12(2)16(11)17(18)9-14-5-4-6-15(10-17)20-14/h7-8,14-15,18H,4-6,9-10H2,1-3H3
InChIKeyPBAOMKXAMJDKFN-UHFFFAOYSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1,5-Anhydro-1-[5-(4-ethylbenzyl)-2-methoxy-4-methylphenyl]-1-thio-D-glucitol
CID 46205143
3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
CID 59898297
9-(4-Methoxy-2,6-dimethylphenyl)thioxanthen-9-ol
CID 16753799
3-Tert-butyl-2-(3-methoxyphenyl)-4,4-dimethylthiolan-3-ol
CID 46177499
2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane
CID 102236605
3-(3-Fluoro-4-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79947370
3-(3-Fluoro-4-methoxyphenyl)-2-methylthian-3-ol
CID 79951569
3-(3-Fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
CID 79955813
3-(2-Fluoro-4-methoxyphenyl)-2-methylthian-3-ol
CID 103395054
3-(2-Fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
CID 103395055
3-[(2-Fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol
CID 104793199
3-[(2-Fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol
CID 104793200

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171954874) is 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is COc1cc(C)c(C2(O)CC3CCCC(C2)S3)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is PBAOMKXAMJDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-11-7-13(19-3)8-12(2)16(11)17(18)9-14-5-4-6-15(10-17)20-14/h7-8,14-15,18H,4-6,9-10H2,1-3H3.
What are the key properties of 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 292.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,6-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).