2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one

C7H7NO2S2 — CID 155432034

IUPAC2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
SMILESCS1(=O)=NC(=O)Cc2ccsc21
InChIInChI=1S/C7H7NO2S2/c1-12(10)7-5(2-3-11-7)4-6(9)8-12/h2-3H,4H2,1H3
InChIKeyJSRRIYWNLXHQOP-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.29
Rot. Bonds

About 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one

2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one (PubChem CID 155432034) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one.

Molecular Properties

Compound Name2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
PubChem CID155432034
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
SMILESCS1(=O)=NC(=O)Cc2ccsc21
InChIInChI=1S/C7H7NO2S2/c1-12(10)7-5(2-3-11-7)4-6(9)8-12/h2-3H,4H2,1H3
InChIKeyJSRRIYWNLXHQOP-UHFFFAOYSA-N
XLogP1.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.29
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-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
The IUPAC name of 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one (CID 155432034) is 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one.
What is the SMILES notation for 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
The canonical SMILES for 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one is CS1(=O)=NC(=O)Cc2ccsc21.
What is the InChIKey of 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
The InChIKey is JSRRIYWNLXHQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c1-12(10)7-5(2-3-11-7)4-6(9)8-12/h2-3H,4H2,1H3.
What are the key properties of 2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one?
2-methyl-2-oxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one has a molecular weight of 201.27 g/mol, XLogP of 1.29, 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-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-1(6),2,7-trien-4-one is sourced from PubChem (CID 155432034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).