8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one

C15H19N3O2S — CID 88943869

IUPAC8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(=O)c1ccc(SN2CCC3(CC2)NCC(=O)N3)cc1
InChIInChI=1S/C15H19N3O2S/c1-11(19)12-2-4-13(5-3-12)21-18-8-6-15(7-9-18)16-10-14(20)17-15/h2-5,16H,6-10H2,1H3,(H,17,20)
InChIKeyGNTHZVKEILUWBY-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.41
Rot. Bonds3

About 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one

8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 88943869) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID88943869
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(=O)c1ccc(SN2CCC3(CC2)NCC(=O)N3)cc1
InChIInChI=1S/C15H19N3O2S/c1-11(19)12-2-4-13(5-3-12)21-18-8-6-15(7-9-18)16-10-14(20)17-15/h2-5,16H,6-10H2,1H3,(H,17,20)
InChIKeyGNTHZVKEILUWBY-UHFFFAOYSA-N
XLogP1.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 88943869) is 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one is CC(=O)c1ccc(SN2CCC3(CC2)NCC(=O)N3)cc1.
What is the InChIKey of 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is GNTHZVKEILUWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11(19)12-2-4-13(5-3-12)21-18-8-6-15(7-9-18)16-10-14(20)17-15/h2-5,16H,6-10H2,1H3,(H,17,20).
What are the key properties of 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 305.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylphenyl)sulfanyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 88943869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).