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

C10H20N2O4S — CID 79887123

IUPAC2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCNCC(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-4-5-11-6-8(13)7-12-9(14)10(2,3)17(12,15)16/h8,11,13H,4-7H2,1-3H3
InChIKeyYEJPCNYBXSYHGF-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.70
Rot. Bonds6

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

2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887123) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887123
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCNCC(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-4-5-11-6-8(13)7-12-9(14)10(2,3)17(12,15)16/h8,11,13H,4-7H2,1-3H3
InChIKeyYEJPCNYBXSYHGF-UHFFFAOYSA-N
XLogP-0.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
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-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887123) is 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCCNCC(O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is YEJPCNYBXSYHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-4-5-11-6-8(13)7-12-9(14)10(2,3)17(12,15)16/h8,11,13H,4-7H2,1-3H3.
What are the key properties of 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 264.35 g/mol, XLogP of -0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).