2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one

C8H8N2O2S — CID 155432018

IUPAC2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
SMILESCS1(=O)=NC(=O)Cc2cnccc21
InChIInChI=1S/C8H8N2O2S/c1-13(12)7-2-3-9-5-6(7)4-8(11)10-13/h2-3,5H,4H2,1H3
InChIKeyOQFYNNUSAXGJDH-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.62
Rot. Bonds

About 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one

2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one (PubChem CID 155432018) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one.

Molecular Properties

Compound Name2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
PubChem CID155432018
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
SMILESCS1(=O)=NC(=O)Cc2cnccc21
InChIInChI=1S/C8H8N2O2S/c1-13(12)7-2-3-9-5-6(7)4-8(11)10-13/h2-3,5H,4H2,1H3
InChIKeyOQFYNNUSAXGJDH-UHFFFAOYSA-N
XLogP0.62
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
The IUPAC name of 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one (CID 155432018) is 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one.
What is the SMILES notation for 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
The canonical SMILES for 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one is CS1(=O)=NC(=O)Cc2cnccc21.
What is the InChIKey of 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
The InChIKey is OQFYNNUSAXGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-13(12)7-2-3-9-5-6(7)4-8(11)10-13/h2-3,5H,4H2,1H3.
What are the key properties of 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one has a molecular weight of 196.23 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one is sourced from PubChem (CID 155432018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).