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

C10H19NO4S — CID 3709029

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO4S/c1-10(2,3)8(9(12)13)11-4-6-16(14,15)7-5-11/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyICVZKMPHOSUDOP-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.22
Rot. Bonds2

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

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid (PubChem CID 3709029) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid
PubChem CID3709029
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO4S/c1-10(2,3)8(9(12)13)11-4-6-16(14,15)7-5-11/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyICVZKMPHOSUDOP-UHFFFAOYSA-N
XLogP0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.22
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)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid (CID 3709029) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid?
The InChIKey is ICVZKMPHOSUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)8(9(12)13)11-4-6-16(14,15)7-5-11/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.22, 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 3709029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).