3-[(1,1-dioxothian-3-yl)amino]azepan-2-one

C11H20N2O3S — CID 63910098

IUPAC3-[(1,1-dioxothian-3-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O3S/c14-11-10(5-1-2-6-12-11)13-9-4-3-7-17(15,16)8-9/h9-10,13H,1-8H2,(H,12,14)
InChIKeyFNXBAOMAHHCFKY-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.18
Rot. Bonds2

About 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one

3-[(1,1-dioxothian-3-yl)amino]azepan-2-one (PubChem CID 63910098) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]azepan-2-one
PubChem CID63910098
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O3S/c14-11-10(5-1-2-6-12-11)13-9-4-3-7-17(15,16)8-9/h9-10,13H,1-8H2,(H,12,14)
InChIKeyFNXBAOMAHHCFKY-UHFFFAOYSA-N
XLogP-0.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one (CID 63910098) is 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one is O=C1NCCCCC1NC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one?
The InChIKey is FNXBAOMAHHCFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c14-11-10(5-1-2-6-12-11)13-9-4-3-7-17(15,16)8-9/h9-10,13H,1-8H2,(H,12,14).
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one?
3-[(1,1-dioxothian-3-yl)amino]azepan-2-one has a molecular weight of 260.36 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]azepan-2-one is sourced from PubChem (CID 63910098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).