2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid

C11H19NO5S — CID 116536763

IUPAC2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19NO5S/c1-11(2,3)8(10(14)15)9(13)12-4-6-18(16,17)7-5-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyIZQCQUCJVWJUSO-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.01
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid

2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid (PubChem CID 116536763) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid
PubChem CID116536763
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19NO5S/c1-11(2,3)8(10(14)15)9(13)12-4-6-18(16,17)7-5-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyIZQCQUCJVWJUSO-UHFFFAOYSA-N
XLogP-0.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid (CID 116536763) is 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid?
The InChIKey is IZQCQUCJVWJUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-11(2,3)8(10(14)15)9(13)12-4-6-18(16,17)7-5-12/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid?
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid has a molecular weight of 277.34 g/mol, XLogP of -0.01, 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-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).