2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C20H28OS — CID 171949725

IUPAC2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2CC3CCCC(C2)S3)cc1
InChIInChI=1S/C20H28OS/c1-20(2,3)16-9-7-14(8-10-16)11-19(21)15-12-17-5-4-6-18(13-15)22-17/h7-10,15,17-18H,4-6,11-13H2,1-3H3
InChIKeyYGNPFZJLNVQUSG-UHFFFAOYSA-N
MW316.51 g/mol
LogP5.16
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171949725) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171949725
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2CC3CCCC(C2)S3)cc1
InChIInChI=1S/C20H28OS/c1-20(2,3)16-9-7-14(8-10-16)11-19(21)15-12-17-5-4-6-18(13-15)22-17/h7-10,15,17-18H,4-6,11-13H2,1-3H3
InChIKeyYGNPFZJLNVQUSG-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171945203
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375
2-(4-tert-butylphenyl)-1-(3-methylcyclohexyl)ethanone
CID 63409366
2-(4-tert-butylphenyl)-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethanone
CID 171949715
tert-butyl 3-[2-(4-tert-butylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949722
1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
CID 116592436
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
3-[2-oxo-2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]benzonitrile
CID 171946449
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102
2-(4-tert-butylphenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114967922

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171949725) is 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone is CC(C)(C)c1ccc(CC(=O)C2CC3CCCC(C2)S3)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is YGNPFZJLNVQUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28OS/c1-20(2,3)16-9-7-14(8-10-16)11-19(21)15-12-17-5-4-6-18(13-15)22-17/h7-10,15,17-18H,4-6,11-13H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 316.51 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171949725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).