1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one

C12H22N2O3S — CID 20589679

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(CC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H22N2O3S/c1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-18(16,17)9-10/h10-11,13H,2-9H2,1H3
InChIKeyOOTXXWJKKWTLKA-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.02
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one (PubChem CID 20589679) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one
PubChem CID20589679
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(CC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H22N2O3S/c1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-18(16,17)9-10/h10-11,13H,2-9H2,1H3
InChIKeyOOTXXWJKKWTLKA-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one (CID 20589679) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one is CNC1CCCCN(CC2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one?
The InChIKey is OOTXXWJKKWTLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-18(16,17)9-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one has a molecular weight of 274.39 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).