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

C12H24N2O3S — CID 155028916

IUPAC(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one
SMILESCCCCC[C@H](NC)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O3S/c1-3-4-5-6-11(13-2)12(15)14-7-9-18(16,17)10-8-14/h11,13H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyQFYNELLNSPLPPS-NSHDSACASA-N
MW276.40 g/mol
LogP0.41
Rot. Bonds6

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

(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one (PubChem CID 155028916) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one
PubChem CID155028916
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one
SMILESCCCCC[C@H](NC)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O3S/c1-3-4-5-6-11(13-2)12(15)14-7-9-18(16,17)10-8-14/h11,13H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyQFYNELLNSPLPPS-NSHDSACASA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.41
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 (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one?
The IUPAC name of (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one (CID 155028916) is (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one is CCCCC[C@H](NC)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one?
The InChIKey is QFYNELLNSPLPPS-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-4-5-6-11(13-2)12(15)14-7-9-18(16,17)10-8-14/h11,13H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one?
(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one has a molecular weight of 276.40 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)heptan-1-one is sourced from PubChem (CID 155028916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).