(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C17H22O2S — CID 171944446

IUPAC(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(C(=O)C2CC3CCCC(C2)S3=O)c(C)c1
InChIInChI=1S/C17H22O2S/c1-11-6-7-16(12(2)8-11)17(18)13-9-14-4-3-5-15(10-13)20(14)19/h6-8,13-15H,3-5,9-10H2,1-2H3
InChIKeyQCUUAQBSBRRTRZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.57
Rot. Bonds2

About (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171944446) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171944446
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(C(=O)C2CC3CCCC(C2)S3=O)c(C)c1
InChIInChI=1S/C17H22O2S/c1-11-6-7-16(12(2)8-11)17(18)13-9-14-4-3-5-15(10-13)20(14)19/h6-8,13-15H,3-5,9-10H2,1-2H3
InChIKeyQCUUAQBSBRRTRZ-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171944446) is (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1ccc(C(=O)C2CC3CCCC(C2)S3=O)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is QCUUAQBSBRRTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-11-6-7-16(12(2)8-11)17(18)13-9-14-4-3-5-15(10-13)20(14)19/h6-8,13-15H,3-5,9-10H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171944446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).