(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone

C17H22O2S — CID 171947825

IUPAC(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)C2CC3CCC(C2)S3=O)cc1C
InChIInChI=1S/C17H22O2S/c1-10-6-12(3)16(7-11(10)2)17(18)13-8-14-4-5-15(9-13)20(14)19/h6-7,13-15H,4-5,8-9H2,1-3H3
InChIKeyIDLHYVBBRFRJMM-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.48
Rot. Bonds2

About (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone (PubChem CID 171947825) 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)-(2,4,5-trimethylphenyl)methanone.

Molecular Properties

Compound Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
PubChem CID171947825
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)C2CC3CCC(C2)S3=O)cc1C
InChIInChI=1S/C17H22O2S/c1-10-6-12(3)16(7-11(10)2)17(18)13-8-14-4-5-15(9-13)20(14)19/h6-7,13-15H,4-5,8-9H2,1-3H3
InChIKeyIDLHYVBBRFRJMM-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 171939516
cyclobutyl-(2,4,5-trimethylphenyl)methanone
CID 64989834
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949801
(5-fluoro-2-methoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947309
(4,4-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanone
CID 65389610
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947801
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
azetidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116583626
pyrrolidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116568229
(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950411
(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950288

Frequently Asked Questions

What is the IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone?
The IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone (CID 171947825) is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone.
What is the SMILES notation for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone?
The canonical SMILES for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)C2CC3CCC(C2)S3=O)cc1C.
What is the InChIKey of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone?
The InChIKey is IDLHYVBBRFRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-10-6-12(3)16(7-11(10)2)17(18)13-8-14-4-5-15(9-13)20(14)19/h6-7,13-15H,4-5,8-9H2,1-3H3.
What are the key properties of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone?
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone has a molecular weight of 290.43 g/mol, XLogP of 3.48, 2 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)-(2,4,5-trimethylphenyl)methanone is sourced from PubChem (CID 171947825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).