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

C8H15NO4S — CID 61266128

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-8(2,7(10)11)9-3-5-14(12,13)6-4-9/h3-6H2,1-2H3,(H,10,11)
InChIKeyDYIGIFSYEYOLBF-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.42
Rot. Bonds2

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

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid (PubChem CID 61266128) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid
PubChem CID61266128
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-8(2,7(10)11)9-3-5-14(12,13)6-4-9/h3-6H2,1-2H3,(H,10,11)
InChIKeyDYIGIFSYEYOLBF-UHFFFAOYSA-N
XLogP-0.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid (CID 61266128) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
The InChIKey is DYIGIFSYEYOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,7(10)11)9-3-5-14(12,13)6-4-9/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 61266128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).