2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C8H16N2O3S — CID 79875082

IUPAC2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCN)S1(=O)=O
InChIInChI=1S/C8H16N2O3S/c1-8(2)7(11)10(14(8,12)13)6-4-3-5-9/h3-6,9H2,1-2H3
InChIKeyGKZIFANRHCXSMG-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.32
Rot. Bonds4

About 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79875082) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79875082
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCN)S1(=O)=O
InChIInChI=1S/C8H16N2O3S/c1-8(2)7(11)10(14(8,12)13)6-4-3-5-9/h3-6,9H2,1-2H3
InChIKeyGKZIFANRHCXSMG-UHFFFAOYSA-N
XLogP-0.32
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79875082) is 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCCN)S1(=O)=O.
What is the InChIKey of 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is GKZIFANRHCXSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-8(2)7(11)10(14(8,12)13)6-4-3-5-9/h3-6,9H2,1-2H3.
What are the key properties of 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 220.29 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79875082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).