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

C10H20N2O3S — CID 79886957

IUPAC2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCCNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-4-5-6-11-7-8-12-9(13)10(2,3)16(12,14)15/h11H,4-8H2,1-3H3
InChIKeyHIXJAZVYLTUWLF-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.33
Rot. Bonds6

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

2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886957) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886957
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCCNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-4-5-6-11-7-8-12-9(13)10(2,3)16(12,14)15/h11H,4-8H2,1-3H3
InChIKeyHIXJAZVYLTUWLF-UHFFFAOYSA-N
XLogP0.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.33
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-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886957) is 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCCCNCCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HIXJAZVYLTUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-4-5-6-11-7-8-12-9(13)10(2,3)16(12,14)15/h11H,4-8H2,1-3H3.
What are the key properties of 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 248.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).