8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one

C9H14N2O2S — CID 13011277

IUPAC8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one
SMILESCN1C(=O)N(C)C2C(CC2(C)O)C1=S
InChIInChI=1S/C9H14N2O2S/c1-9(13)4-5-6(9)10(2)8(12)11(3)7(5)14/h5-6,13H,4H2,1-3H3
InChIKeyYYPFOXONRIVDPY-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.45
Rot. Bonds

About 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one

8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one (PubChem CID 13011277) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one.

Molecular Properties

Compound Name8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one
PubChem CID13011277
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one
SMILESCN1C(=O)N(C)C2C(CC2(C)O)C1=S
InChIInChI=1S/C9H14N2O2S/c1-9(13)4-5-6(9)10(2)8(12)11(3)7(5)14/h5-6,13H,4H2,1-3H3
InChIKeyYYPFOXONRIVDPY-UHFFFAOYSA-N
XLogP0.45
TPSA43.78 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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one?
The IUPAC name of 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one (CID 13011277) is 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one.
What is the SMILES notation for 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one?
The canonical SMILES for 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one is CN1C(=O)N(C)C2C(CC2(C)O)C1=S.
What is the InChIKey of 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one?
The InChIKey is YYPFOXONRIVDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(13)4-5-6(9)10(2)8(12)11(3)7(5)14/h5-6,13H,4H2,1-3H3.
What are the key properties of 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one?
8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one has a molecular weight of 214.29 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one is sourced from PubChem (CID 13011277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).