8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C12H21N3O4S — CID 63373705

IUPAC8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CCS(=O)(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C12H21N3O4S/c1-9(2)3-8-20(18,19)15-6-4-12(5-7-15)10(16)13-11(17)14-12/h9H,3-8H2,1-2H3,(H2,13,14,16,17)
InChIKeyPZODVSUFDWZJEQ-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.04
Rot. Bonds4

About 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 63373705) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID63373705
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CCS(=O)(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C12H21N3O4S/c1-9(2)3-8-20(18,19)15-6-4-12(5-7-15)10(16)13-11(17)14-12/h9H,3-8H2,1-2H3,(H2,13,14,16,17)
InChIKeyPZODVSUFDWZJEQ-UHFFFAOYSA-N
XLogP0.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.04
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 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 63373705) is 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CCS(=O)(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PZODVSUFDWZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-9(2)3-8-20(18,19)15-6-4-12(5-7-15)10(16)13-11(17)14-12/h9H,3-8H2,1-2H3,(H2,13,14,16,17).
What are the key properties of 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 303.38 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 63373705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).