3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C15H20O2S — CID 171965002

IUPAC3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C15H20O2S/c1-11-5-7-12(8-6-11)15(16)9-13-3-2-4-14(10-15)18(13)17/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyWTMHFQLJHHYTKG-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.65
Rot. Bonds1

About 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171965002) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171965002
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C15H20O2S/c1-11-5-7-12(8-6-11)15(16)9-13-3-2-4-14(10-15)18(13)17/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyWTMHFQLJHHYTKG-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962087
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964587
9-oxo-3-[4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955758
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964045
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959886
3-(2,6-dimethyl-4-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957847
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959861
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171958799
3-[4-(1,2-oxazol-5-yl)phenyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171962697

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171965002) is 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1ccc(C2(O)CC3CCCC(C2)S3=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is WTMHFQLJHHYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-5-7-12(8-6-11)15(16)9-13-3-2-4-14(10-15)18(13)17/h5-8,13-14,16H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 264.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171965002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).