9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C17H22O2S — CID 171962087

IUPAC9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESC=C(C)c1ccc(C2(O)CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C17H22O2S/c1-12(2)13-6-8-14(9-7-13)17(18)10-15-4-3-5-16(11-17)20(15)19/h6-9,15-16,18H,1,3-5,10-11H2,2H3
InChIKeyWZHNKNCBWCHUNT-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.37
Rot. Bonds2

About 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962087) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962087
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESC=C(C)c1ccc(C2(O)CC3CCCC(C2)S3=O)cc1
InChIInChI=1S/C17H22O2S/c1-12(2)13-6-8-14(9-7-13)17(18)10-15-4-3-5-16(11-17)20(15)19/h6-9,15-16,18H,1,3-5,10-11H2,2H3
InChIKeyWZHNKNCBWCHUNT-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.37
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-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171962086
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
9-methyl-3-(4-prop-1-en-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962081
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
3-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964045
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959886
3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171957782
4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956743
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 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171962087) is 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is C=C(C)c1ccc(C2(O)CC3CCCC(C2)S3=O)cc1.
What is the InChIKey of 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is WZHNKNCBWCHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12(2)13-6-8-14(9-7-13)17(18)10-15-4-3-5-16(11-17)20(15)19/h6-9,15-16,18H,1,3-5,10-11H2,2H3.
What are the key properties of 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 290.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).