1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone

C11H17NOS — CID 59400942

IUPAC1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone
SMILESCC(=O)C1C2C/C=C\CC(CS2)N1C
InChIInChI=1S/C11H17NOS/c1-8(13)11-10-6-4-3-5-9(7-14-10)12(11)2/h3-4,9-11H,5-7H2,1-2H3/b4-3-
InChIKeyJDNMAADTVHXPRK-ARJAWSKDSA-N
MW211.33 g/mol
LogP1.71
Rot. Bonds1

About 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone

1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone (PubChem CID 59400942) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone.

Molecular Properties

Compound Name1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone
PubChem CID59400942
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone
SMILESCC(=O)C1C2C/C=C\CC(CS2)N1C
InChIInChI=1S/C11H17NOS/c1-8(13)11-10-6-4-3-5-9(7-14-10)12(11)2/h3-4,9-11H,5-7H2,1-2H3/b4-3-
InChIKeyJDNMAADTVHXPRK-ARJAWSKDSA-N
XLogP1.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.71
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-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone?
The IUPAC name of 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone (CID 59400942) is 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone.
What is the SMILES notation for 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone?
The canonical SMILES for 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone is CC(=O)C1C2C/C=C\CC(CS2)N1C.
What is the InChIKey of 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone?
The InChIKey is JDNMAADTVHXPRK-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8(13)11-10-6-4-3-5-9(7-14-10)12(11)2/h3-4,9-11H,5-7H2,1-2H3/b4-3-.
What are the key properties of 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone?
1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone has a molecular weight of 211.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-9-methyl-7-thia-9-azabicyclo[4.2.2]dec-3-en-10-yl]ethanone is sourced from PubChem (CID 59400942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).