1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one

C16H25NO3S — CID 550228

IUPAC1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one
SMILESC=CC(C)CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C16H25NO3S/c1-5-11(2)8-14(18)17-13-9-12-6-7-16(13,15(12,3)4)10-21(17,19)20/h5,11-13H,1,6-10H2,2-4H3
InChIKeyGRGYKZXCRIRSFM-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.57
Rot. Bonds3

About 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one

1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one (PubChem CID 550228) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one
PubChem CID550228
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one
SMILESC=CC(C)CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C16H25NO3S/c1-5-11(2)8-14(18)17-13-9-12-6-7-16(13,15(12,3)4)10-21(17,19)20/h5,11-13H,1,6-10H2,2-4H3
InChIKeyGRGYKZXCRIRSFM-UHFFFAOYSA-N
XLogP2.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one?
The IUPAC name of 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one (CID 550228) is 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one.
What is the SMILES notation for 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one?
The canonical SMILES for 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one is C=CC(C)CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one?
The InChIKey is GRGYKZXCRIRSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-11(2)8-14(18)17-13-9-12-6-7-16(13,15(12,3)4)10-21(17,19)20/h5,11-13H,1,6-10H2,2-4H3.
What are the key properties of 1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one?
1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one has a molecular weight of 311.45 g/mol, XLogP of 2.57, 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-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methylpent-4-en-1-one is sourced from PubChem (CID 550228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).