3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C19H22O2S — CID 171963152

IUPAC3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(Cc1ccc3ccccc3c1)C2
InChIInChI=1S/C19H22O2S/c20-19(12-17-6-3-7-18(13-19)22(17)21)11-14-8-9-15-4-1-2-5-16(15)10-14/h1-2,4-5,8-10,17-18,20H,3,6-7,11-13H2
InChIKeyPNLWZHDHIZSCPS-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.58
Rot. Bonds2

About 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963152) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963152
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(Cc1ccc3ccccc3c1)C2
InChIInChI=1S/C19H22O2S/c20-19(12-17-6-3-7-18(13-19)22(17)21)11-14-8-9-15-4-1-2-5-16(15)10-14/h1-2,4-5,8-10,17-18,20H,3,6-7,11-13H2
InChIKeyPNLWZHDHIZSCPS-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962234
6-(naphthalen-2-ylmethyl)bicyclo[3.1.0]hexan-6-ol
CID 79330727
9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959412
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959076
3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963888
9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956202
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
9-methyl-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963155
9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138
trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one
CID 129302121
9-benzyl-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963156
3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956128

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171963152) is 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(Cc1ccc3ccccc3c1)C2.
What is the InChIKey of 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is PNLWZHDHIZSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c20-19(12-17-6-3-7-18(13-19)22(17)21)11-14-8-9-15-4-1-2-5-16(15)10-14/h1-2,4-5,8-10,17-18,20H,3,6-7,11-13H2.
What are the key properties of 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 314.45 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).