2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H18N2O4S — CID 79887398

IUPAC2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOCCNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-9(2)8(12)11(16(9,13)14)6-4-10-5-7-15-3/h10H,4-7H2,1-3H3
InChIKeyPTHHXCDXVPCMRH-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.83
Rot. Bonds6

About 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887398) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887398
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOCCNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-9(2)8(12)11(16(9,13)14)6-4-10-5-7-15-3/h10H,4-7H2,1-3H3
InChIKeyPTHHXCDXVPCMRH-UHFFFAOYSA-N
XLogP-0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887398) is 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is COCCNCCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is PTHHXCDXVPCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(2)8(12)11(16(9,13)14)6-4-10-5-7-15-3/h10H,4-7H2,1-3H3.
What are the key properties of 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 250.32 g/mol, XLogP of -0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).