1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one

C8H15NO3S — CID 58842887

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
SMILESCCCC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO3S/c1-2-3-8(10)9-4-6-13(11,12)7-5-9/h2-7H2,1H3
InChIKeyNUMIDZGOCYWZCT-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.04
Rot. Bonds2

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one (PubChem CID 58842887) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
PubChem CID58842887
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
SMILESCCCC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO3S/c1-2-3-8(10)9-4-6-13(11,12)7-5-9/h2-7H2,1H3
InChIKeyNUMIDZGOCYWZCT-UHFFFAOYSA-N
XLogP0.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one (CID 58842887) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one is CCCC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The InChIKey is NUMIDZGOCYWZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-2-3-8(10)9-4-6-13(11,12)7-5-9/h2-7H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one has a molecular weight of 205.28 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one is sourced from PubChem (CID 58842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).