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

C16H27NO3S — CID 57030281

IUPAC1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CC23CCC(CC2S1(=O)=O)C3(C)C
InChIInChI=1S/C16H27NO3S/c1-11(2)5-6-14(18)17-10-16-8-7-12(15(16,3)4)9-13(16)21(17,19)20/h11-13H,5-10H2,1-4H3
InChIKeyBYRWSCJAEHGUFU-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.79
Rot. Bonds3

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

1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one (PubChem CID 57030281) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one
PubChem CID57030281
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CC23CCC(CC2S1(=O)=O)C3(C)C
InChIInChI=1S/C16H27NO3S/c1-11(2)5-6-14(18)17-10-16-8-7-12(15(16,3)4)9-13(16)21(17,19)20/h11-13H,5-10H2,1-4H3
InChIKeyBYRWSCJAEHGUFU-UHFFFAOYSA-N
XLogP2.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one (CID 57030281) is 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one is CC(C)CCC(=O)N1CC23CCC(CC2S1(=O)=O)C3(C)C.
What is the InChIKey of 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one?
The InChIKey is BYRWSCJAEHGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-11(2)5-6-14(18)17-10-16-8-7-12(15(16,3)4)9-13(16)21(17,19)20/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one?
1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one has a molecular weight of 313.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one is sourced from PubChem (CID 57030281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).