7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C11H19N3O4S — CID 78996268

IUPAC7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)CCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C11H19N3O4S/c1-8(2)3-6-19(17,18)14-5-4-11(7-14)9(15)12-10(16)13-11/h8H,3-7H2,1-2H3,(H2,12,13,15,16)
InChIKeyYBQGBAFEGQBKJG-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.35
Rot. Bonds4

About 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996268) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996268
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)CCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C11H19N3O4S/c1-8(2)3-6-19(17,18)14-5-4-11(7-14)9(15)12-10(16)13-11/h8H,3-7H2,1-2H3,(H2,12,13,15,16)
InChIKeyYBQGBAFEGQBKJG-UHFFFAOYSA-N
XLogP-0.35
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.35
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-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996268) is 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)CCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YBQGBAFEGQBKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-8(2)3-6-19(17,18)14-5-4-11(7-14)9(15)12-10(16)13-11/h8H,3-7H2,1-2H3,(H2,12,13,15,16).
What are the key properties of 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 289.36 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).