1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one

C11H21NO3S — CID 134570730

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-4-11(2,3)10(13)9-12-5-7-16(14,15)8-6-12/h4-9H2,1-3H3
InChIKeyBLFKXKYOZBQLNR-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds4

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one (PubChem CID 134570730) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one
PubChem CID134570730
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-4-11(2,3)10(13)9-12-5-7-16(14,15)8-6-12/h4-9H2,1-3H3
InChIKeyBLFKXKYOZBQLNR-UHFFFAOYSA-N
XLogP0.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid
CID 62270127
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentan-2-ol
CID 106291187
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbutan-1-ol
CID 104549673
4-(2-methoxyprop-2-enyl)-1,4-thiazinane 1,1-dioxide
CID 131065774
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 77074413
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106710744
(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 52600378
4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide
CID 143269479
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
CID 43797011
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxyethanimidamide
CID 43581531

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one (CID 134570730) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)CN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one?
The InChIKey is BLFKXKYOZBQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-11(2,3)10(13)9-12-5-7-16(14,15)8-6-12/h4-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylpentan-2-one has a molecular weight of 247.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 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)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 134570730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).