9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H18O2S — CID 171951990

IUPAC9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccccc1)C2
InChIInChI=1S/C14H18O2S/c15-14(11-5-2-1-3-6-11)9-12-7-4-8-13(10-14)17(12)16/h1-3,5-6,12-13,15H,4,7-10H2
InChIKeyRTVHCENKOZMYMN-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.34
Rot. Bonds1

About 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171951990) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171951990
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccccc1)C2
InChIInChI=1S/C14H18O2S/c15-14(11-5-2-1-3-6-11)9-12-7-4-8-13(10-14)17(12)16/h1-3,5-6,12-13,15H,4,7-10H2
InChIKeyRTVHCENKOZMYMN-UHFFFAOYSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171965002
9-oxo-3-[4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955758
9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962087
1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962731
8-oxo-3-(2-phenylphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957455
3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964587
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956202
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959886
8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171962896
3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963227
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 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171951990) is 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1ccccc1)C2.
What is the InChIKey of 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RTVHCENKOZMYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(11-5-2-1-3-6-11)9-12-7-4-8-13(10-14)17(12)16/h1-3,5-6,12-13,15H,4,7-10H2.
What are the key properties of 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 250.36 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171951990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).