3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C19H22O2S — CID 171963227

IUPAC3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc2ccccc2c1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C19H22O2S/c1-13-9-10-14-5-2-3-8-17(14)18(13)19(20)11-15-6-4-7-16(12-19)22(15)21/h2-3,5,8-10,15-16,20H,4,6-7,11-12H2,1H3
InChIKeyIQINRSLQLKGNSV-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.80
Rot. Bonds1

About 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963227) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963227
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc2ccccc2c1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C19H22O2S/c1-13-9-10-14-5-2-3-8-17(14)18(13)19(20)11-15-6-4-7-16(12-19)22(15)21/h2-3,5,8-10,15-16,20H,4,6-7,11-12H2,1H3
InChIKeyIQINRSLQLKGNSV-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171963227) is 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1ccc2ccccc2c1C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is IQINRSLQLKGNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-13-9-10-14-5-2-3-8-17(14)18(13)19(20)11-15-6-4-7-16(12-19)22(15)21/h2-3,5,8-10,15-16,20H,4,6-7,11-12H2,1H3.
What are the key properties of 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 314.45 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylnaphthalen-1-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).