1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one

C13H24N2O3S — CID 20589671

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(CC2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C13H24N2O3S/c1-14-12-4-2-3-7-15(13(12)16)10-11-5-8-19(17,18)9-6-11/h11-12,14H,2-10H2,1H3
InChIKeyTYTGWTNNFZLUEW-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.41
Rot. Bonds3

About 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one

1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one (PubChem CID 20589671) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one
PubChem CID20589671
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(CC2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C13H24N2O3S/c1-14-12-4-2-3-7-15(13(12)16)10-11-5-8-19(17,18)9-6-11/h11-12,14H,2-10H2,1H3
InChIKeyTYTGWTNNFZLUEW-UHFFFAOYSA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one (CID 20589671) is 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one is CNC1CCCCN(CC2CCS(=O)(=O)CC2)C1=O.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one?
The InChIKey is TYTGWTNNFZLUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-14-12-4-2-3-7-15(13(12)16)10-11-5-8-19(17,18)9-6-11/h11-12,14H,2-10H2,1H3.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one?
1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one has a molecular weight of 288.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).