2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid

C10H19NO4S — CID 62270127

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-10(2,9(12)13)8-11-4-6-16(14,15)7-5-11/h3-8H2,1-2H3,(H,12,13)
InChIKeyFEOGISHAZKRPDS-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.22
Rot. Bonds4

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid (PubChem CID 62270127) 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)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid
PubChem CID62270127
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-10(2,9(12)13)8-11-4-6-16(14,15)7-5-11/h3-8H2,1-2H3,(H,12,13)
InChIKeyFEOGISHAZKRPDS-UHFFFAOYSA-N
XLogP0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid (CID 62270127) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid is CCC(C)(CN1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid?
The InChIKey is FEOGISHAZKRPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-10(2,9(12)13)8-11-4-6-16(14,15)7-5-11/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.22, 4 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)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 62270127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).