8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H25N3O4S — CID 27621891

IUPAC8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCC)C2=O
InChIInChI=1S/C14H25N3O4S/c1-3-5-11-22(20,21)16-9-6-14(7-10-16)12(18)17(8-4-2)13(19)15-14/h3-11H2,1-2H3,(H,15,19)
InChIKeySQFYZHNFRXKBLL-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.91
Rot. Bonds6

About 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 27621891) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID27621891
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCC)C2=O
InChIInChI=1S/C14H25N3O4S/c1-3-5-11-22(20,21)16-9-6-14(7-10-16)12(18)17(8-4-2)13(19)15-14/h3-11H2,1-2H3,(H,15,19)
InChIKeySQFYZHNFRXKBLL-UHFFFAOYSA-N
XLogP0.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
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-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 27621891) is 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCC)C2=O.
What is the InChIKey of 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SQFYZHNFRXKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-3-5-11-22(20,21)16-9-6-14(7-10-16)12(18)17(8-4-2)13(19)15-14/h3-11H2,1-2H3,(H,15,19).
What are the key properties of 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 331.44 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfonyl-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 27621891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).