2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H17NO7S — CID 80518710

IUPAC2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)C1COCCO1
InChIInChI=1S/C11H17NO7S/c13-10(14)5-8-7-20(16,17)4-1-12(8)11(15)9-6-18-2-3-19-9/h8-9H,1-7H2,(H,13,14)
InChIKeyAATAOBCSQCFDNN-UHFFFAOYSA-N
MW307.32 g/mol
LogP-1.50
Rot. Bonds3

About 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518710) has the molecular formula C11H17NO7S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518710
Molecular FormulaC11H17NO7S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)C1COCCO1
InChIInChI=1S/C11H17NO7S/c13-10(14)5-8-7-20(16,17)4-1-12(8)11(15)9-6-18-2-3-19-9/h8-9H,1-7H2,(H,13,14)
InChIKeyAATAOBCSQCFDNN-UHFFFAOYSA-N
XLogP-1.50
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518710) is 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)C1COCCO1.
What is the InChIKey of 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is AATAOBCSQCFDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO7S/c13-10(14)5-8-7-20(16,17)4-1-12(8)11(15)9-6-18-2-3-19-9/h8-9H,1-7H2,(H,13,14).
What are the key properties of 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 307.32 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxane-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).