4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one

C6H9NO3S — CID 99988234

IUPAC4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one
SMILESCN1C2(CC2)C(=O)CS1(=O)=O
InChIInChI=1S/C6H9NO3S/c1-7-6(2-3-6)5(8)4-11(7,9)10/h2-4H2,1H3
InChIKeyDDRNLFBNVHDHTL-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.64
Rot. Bonds

About 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one

4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one (PubChem CID 99988234) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one
PubChem CID99988234
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one
SMILESCN1C2(CC2)C(=O)CS1(=O)=O
InChIInChI=1S/C6H9NO3S/c1-7-6(2-3-6)5(8)4-11(7,9)10/h2-4H2,1H3
InChIKeyDDRNLFBNVHDHTL-UHFFFAOYSA-N
XLogP-0.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one?
The IUPAC name of 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one (CID 99988234) is 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one.
What is the SMILES notation for 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one?
The canonical SMILES for 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one is CN1C2(CC2)C(=O)CS1(=O)=O.
What is the InChIKey of 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one?
The InChIKey is DDRNLFBNVHDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-7-6(2-3-6)5(8)4-11(7,9)10/h2-4H2,1H3.
What are the key properties of 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one?
4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one has a molecular weight of 175.21 g/mol, XLogP of -0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5,5-dioxo-5λ6-thia-4-azaspiro[2.4]heptan-7-one is sourced from PubChem (CID 99988234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).