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

C13H23N3O4S — CID 27377678

IUPAC8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H23N3O4S/c1-4-5-10-21(19,20)16-8-6-13(7-9-16)11(17)14(2)12(18)15(13)3/h4-10H2,1-3H3
InChIKeyPXYABFGVVNFHAB-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.47
Rot. Bonds4

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

8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 27377678) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID27377678
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H23N3O4S/c1-4-5-10-21(19,20)16-8-6-13(7-9-16)11(17)14(2)12(18)15(13)3/h4-10H2,1-3H3
InChIKeyPXYABFGVVNFHAB-UHFFFAOYSA-N
XLogP0.47
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.47
H-Bond Donors ≤ 50
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-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 27377678) is 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PXYABFGVVNFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-4-5-10-21(19,20)16-8-6-13(7-9-16)11(17)14(2)12(18)15(13)3/h4-10H2,1-3H3.
What are the key properties of 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 317.41 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfonyl-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 27377678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).