4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one

C8H16N2O3S — CID 79876497

IUPAC4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one
SMILESCNCCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H16N2O3S/c1-8(2)7(11)10(14(8,12)13)6-4-5-9-3/h9H,4-6H2,1-3H3
InChIKeyQFEDWZDANZPXKW-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.45
Rot. Bonds4

About 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one

4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one (PubChem CID 79876497) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one
PubChem CID79876497
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one
SMILESCNCCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H16N2O3S/c1-8(2)7(11)10(14(8,12)13)6-4-5-9-3/h9H,4-6H2,1-3H3
InChIKeyQFEDWZDANZPXKW-UHFFFAOYSA-N
XLogP-0.45
TPSA66.48 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 ≤ 5-0.45
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 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one (CID 79876497) is 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one is CNCCCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one?
The InChIKey is QFEDWZDANZPXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-8(2)7(11)10(14(8,12)13)6-4-5-9-3/h9H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one?
4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one has a molecular weight of 220.29 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[3-(methylamino)propyl]-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79876497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).