3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile

C16H19NO2S — CID 171960508

IUPAC3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C16H19NO2S/c1-11-5-6-12(10-17)7-15(11)16(18)8-13-3-2-4-14(9-16)20(13)19/h5-7,13-14,18H,2-4,8-9H2,1H3
InChIKeyVTOHBSQXBUSJFR-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.52
Rot. Bonds1

About 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile

3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile (PubChem CID 171960508) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile
PubChem CID171960508
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C16H19NO2S/c1-11-5-6-12(10-17)7-15(11)16(18)8-13-3-2-4-14(9-16)20(13)19/h5-7,13-14,18H,2-4,8-9H2,1H3
InChIKeyVTOHBSQXBUSJFR-UHFFFAOYSA-N
XLogP2.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile (CID 171960508) is 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile?
The InChIKey is VTOHBSQXBUSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-5-6-12(10-17)7-15(11)16(18)8-13-3-2-4-14(9-16)20(13)19/h5-7,13-14,18H,2-4,8-9H2,1H3.
What are the key properties of 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile?
3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile has a molecular weight of 289.40 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-methylbenzonitrile is sourced from PubChem (CID 171960508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).