8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one

C9H14N2O2S — CID 12792366

IUPAC8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCC(=O)N1C2CNC(=O)C1C(C)(C)S2
InChIInChI=1S/C9H14N2O2S/c1-5(12)11-6-4-10-8(13)7(11)9(2,3)14-6/h6-7H,4H2,1-3H3,(H,10,13)
InChIKeyJDBQKESLZWCKHY-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.18
Rot. Bonds

About 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one

8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 12792366) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID12792366
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCC(=O)N1C2CNC(=O)C1C(C)(C)S2
InChIInChI=1S/C9H14N2O2S/c1-5(12)11-6-4-10-8(13)7(11)9(2,3)14-6/h6-7H,4H2,1-3H3,(H,10,13)
InChIKeyJDBQKESLZWCKHY-UHFFFAOYSA-N
XLogP0.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one (CID 12792366) is 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one is CC(=O)N1C2CNC(=O)C1C(C)(C)S2.
What is the InChIKey of 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is JDBQKESLZWCKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5(12)11-6-4-10-8(13)7(11)9(2,3)14-6/h6-7H,4H2,1-3H3,(H,10,13).
What are the key properties of 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 214.29 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 12792366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).