7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C8H13N3O4S — CID 78996046

IUPAC7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C8H13N3O4S/c1-2-16(14,15)11-4-3-8(5-11)6(12)9-7(13)10-8/h2-5H2,1H3,(H2,9,10,12,13)
InChIKeyRMHZBCMWTHHGAS-UHFFFAOYSA-N
MW247.28 g/mol
LogP-1.38
Rot. Bonds2

About 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996046) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996046
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C8H13N3O4S/c1-2-16(14,15)11-4-3-8(5-11)6(12)9-7(13)10-8/h2-5H2,1H3,(H2,9,10,12,13)
InChIKeyRMHZBCMWTHHGAS-UHFFFAOYSA-N
XLogP-1.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996046) is 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is RMHZBCMWTHHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-2-16(14,15)11-4-3-8(5-11)6(12)9-7(13)10-8/h2-5H2,1H3,(H2,9,10,12,13).
What are the key properties of 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 247.28 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).