4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one

C11H18N2O3S — CID 107489831

IUPAC4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one
SMILESCC1(C)C(=O)N(CCC2=CCNCC2)S1(=O)=O
InChIInChI=1S/C11H18N2O3S/c1-11(2)10(14)13(17(11,15)16)8-5-9-3-6-12-7-4-9/h3,12H,4-8H2,1-2H3
InChIKeyAXLYHCPGQCKXND-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.25
Rot. Bonds3

About 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one

4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one (PubChem CID 107489831) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one
PubChem CID107489831
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one
SMILESCC1(C)C(=O)N(CCC2=CCNCC2)S1(=O)=O
InChIInChI=1S/C11H18N2O3S/c1-11(2)10(14)13(17(11,15)16)8-5-9-3-6-12-7-4-9/h3,12H,4-8H2,1-2H3
InChIKeyAXLYHCPGQCKXND-UHFFFAOYSA-N
XLogP0.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one (CID 107489831) is 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one is CC1(C)C(=O)N(CCC2=CCNCC2)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one?
The InChIKey is AXLYHCPGQCKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-11(2)10(14)13(17(11,15)16)8-5-9-3-6-12-7-4-9/h3,12H,4-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one has a molecular weight of 258.34 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one is sourced from PubChem (CID 107489831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).