3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid

C8H15NO4S — CID 43581647

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid
SMILESCC(CN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-7(8(10)11)6-9-2-4-14(12,13)5-3-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyRIAOJKOVKXPERD-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.56
Rot. Bonds3

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid

3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid (PubChem CID 43581647) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid
PubChem CID43581647
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid
SMILESCC(CN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-7(8(10)11)6-9-2-4-14(12,13)5-3-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyRIAOJKOVKXPERD-UHFFFAOYSA-N
XLogP-0.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid (CID 43581647) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid is CC(CN1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
The InChIKey is RIAOJKOVKXPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(8(10)11)6-9-2-4-14(12,13)5-3-9/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 43581647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).