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

C20H27NO3S — CID 135054890

IUPAC(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one
SMILESC[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C20H27NO3S/c1-14(11-15-7-5-4-6-8-15)18(22)21-17-12-16-9-10-20(17,19(16,2)3)13-25(21,23)24/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16?,17?,20?/m0/s1
InChIKeyGYIUHRIPFVDWOD-YADNIXQGSA-N
MW361.51 g/mol
LogP3.23
Rot. Bonds3

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

(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one (PubChem CID 135054890) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one
PubChem CID135054890
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one
SMILESC[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C20H27NO3S/c1-14(11-15-7-5-4-6-8-15)18(22)21-17-12-16-9-10-20(17,19(16,2)3)13-25(21,23)24/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16?,17?,20?/m0/s1
InChIKeyGYIUHRIPFVDWOD-YADNIXQGSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one?
The IUPAC name of (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one (CID 135054890) is (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one is C[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one?
The InChIKey is GYIUHRIPFVDWOD-YADNIXQGSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-14(11-15-7-5-4-6-8-15)18(22)21-17-12-16-9-10-20(17,19(16,2)3)13-25(21,23)24/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16?,17?,20?/m0/s1.
What are the key properties of (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one?
(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one has a molecular weight of 361.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 135054890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).