1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone

C11H20N2O4S — CID 54940507

IUPAC1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C11H20N2O4S/c1-9(14)12-3-2-4-13(6-5-12)10-7-18(16,17)8-11(10)15/h10-11,15H,2-8H2,1H3
InChIKeyUFALDOWWNWDRJQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP-1.30
Rot. Bonds1

About 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 54940507) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID54940507
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C11H20N2O4S/c1-9(14)12-3-2-4-13(6-5-12)10-7-18(16,17)8-11(10)15/h10-11,15H,2-8H2,1H3
InChIKeyUFALDOWWNWDRJQ-UHFFFAOYSA-N
XLogP-1.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone (CID 54940507) is 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UFALDOWWNWDRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-9(14)12-3-2-4-13(6-5-12)10-7-18(16,17)8-11(10)15/h10-11,15H,2-8H2,1H3.
What are the key properties of 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 276.36 g/mol, XLogP of -1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 54940507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).