1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one

C19H23NO3S — CID 150421939

IUPAC1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)C2CCC13CS(=O)(=O)NC3(C(=O)C=Cc1ccccc1)C2
InChIInChI=1S/C19H23NO3S/c1-17(2)15-10-11-18(17)13-24(22,23)20-19(18,12-15)16(21)9-8-14-6-4-3-5-7-14/h3-9,15,20H,10-13H2,1-2H3
InChIKeyHHYXTSVTDUIGCA-UHFFFAOYSA-N
MW345.46 g/mol
LogP2.77
Rot. Bonds3

About 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one

1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one (PubChem CID 150421939) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one
PubChem CID150421939
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)C2CCC13CS(=O)(=O)NC3(C(=O)C=Cc1ccccc1)C2
InChIInChI=1S/C19H23NO3S/c1-17(2)15-10-11-18(17)13-24(22,23)20-19(18,12-15)16(21)9-8-14-6-4-3-5-7-14/h3-9,15,20H,10-13H2,1-2H3
InChIKeyHHYXTSVTDUIGCA-UHFFFAOYSA-N
XLogP2.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 67727092
(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide
CID 89201066
cis-(1S,3R)-1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 7054115
(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-en-1-one
CID 770257
6,7-dimethyl-4-(3-phenylprop-2-enoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
CID 4632079
(E)-1-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]-3-phenylprop-2-en-1-one
CID 6933089
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)
CID 139891705
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide
CID 135014855
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934

Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one (CID 150421939) is 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one is CC1(C)C2CCC13CS(=O)(=O)NC3(C(=O)C=Cc1ccccc1)C2.
What is the InChIKey of 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one?
The InChIKey is HHYXTSVTDUIGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-17(2)15-10-11-18(17)13-24(22,23)20-19(18,12-15)16(21)9-8-14-6-4-3-5-7-14/h3-9,15,20H,10-13H2,1-2H3.
What are the key properties of 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one?
1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one has a molecular weight of 345.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 150421939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).