1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one

C13H26N2O3S — CID 118033212

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one
SMILESCCCCCC(NCC)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-3-5-6-7-12(14-4-2)13(16)15-8-10-19(17,18)11-9-15/h12,14H,3-11H2,1-2H3
InChIKeyLFAKPPPGBAZYIL-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.80
Rot. Bonds7

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one (PubChem CID 118033212) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one
PubChem CID118033212
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one
SMILESCCCCCC(NCC)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-3-5-6-7-12(14-4-2)13(16)15-8-10-19(17,18)11-9-15/h12,14H,3-11H2,1-2H3
InChIKeyLFAKPPPGBAZYIL-UHFFFAOYSA-N
XLogP0.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one (CID 118033212) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one is CCCCCC(NCC)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one?
The InChIKey is LFAKPPPGBAZYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-3-5-6-7-12(14-4-2)13(16)15-8-10-19(17,18)11-9-15/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one has a molecular weight of 290.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)heptan-1-one is sourced from PubChem (CID 118033212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).