(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone

C17H22O2S — CID 171947801

IUPAC(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccccc1C(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C17H22O2S/c1-11(2)15-5-3-4-6-16(15)17(18)12-9-13-7-8-14(10-12)20(13)19/h3-6,11-14H,7-10H2,1-2H3
InChIKeySUMGXTGUTGTVMY-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.68
Rot. Bonds3

About (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone (PubChem CID 171947801) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
PubChem CID171947801
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccccc1C(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C17H22O2S/c1-11(2)15-5-3-4-6-16(15)17(18)12-9-13-7-8-14(10-12)20(13)19/h3-6,11-14H,7-10H2,1-2H3
InChIKeySUMGXTGUTGTVMY-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949426
cyclopropyl-(2-propan-2-ylphenyl)methanone
CID 53437883
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722485
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941788
(6-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950338
2-[2-(cyclopropanecarbonyl)phenyl]propanenitrile
CID 23499878
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446

Frequently Asked Questions

What is the IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone?
The IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone (CID 171947801) is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone.
What is the SMILES notation for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone?
The canonical SMILES for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone is CC(C)c1ccccc1C(=O)C1CC2CCC(C1)S2=O.
What is the InChIKey of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone?
The InChIKey is SUMGXTGUTGTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-11(2)15-5-3-4-6-16(15)17(18)12-9-13-7-8-14(10-12)20(13)19/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone?
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone has a molecular weight of 290.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone is sourced from PubChem (CID 171947801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).