3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C17H24O2S — CID 171962136

IUPAC3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cccc(C)c1CC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C17H24O2S/c1-12-5-3-6-13(2)16(12)11-17(18)9-14-7-4-8-15(10-17)20(14)19/h3,5-6,14-15,18H,4,7-11H2,1-2H3
InChIKeyYIVAQNDUVXJLGP-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.04
Rot. Bonds2

About 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962136) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962136
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cccc(C)c1CC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C17H24O2S/c1-12-5-3-6-13(2)16(12)11-17(18)9-14-7-4-8-15(10-17)20(14)19/h3,5-6,14-15,18H,4,7-11H2,1-2H3
InChIKeyYIVAQNDUVXJLGP-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171962136) is 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1cccc(C)c1CC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is YIVAQNDUVXJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-12-5-3-6-13(2)16(12)11-17(18)9-14-7-4-8-15(10-17)20(14)19/h3,5-6,14-15,18H,4,7-11H2,1-2H3.
What are the key properties of 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 292.44 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).