2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid

C9H17NO4S — CID 127020810

IUPAC2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
SMILESCC(C(=O)O)N1CC(C)S(=O)(=O)C(C)C1
InChIInChI=1S/C9H17NO4S/c1-6-4-10(8(3)9(11)12)5-7(2)15(6,13)14/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeySHARLMSPSRBMCS-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.03
Rot. Bonds2

About 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid

2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid (PubChem CID 127020810) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
PubChem CID127020810
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
SMILESCC(C(=O)O)N1CC(C)S(=O)(=O)C(C)C1
InChIInChI=1S/C9H17NO4S/c1-6-4-10(8(3)9(11)12)5-7(2)15(6,13)14/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeySHARLMSPSRBMCS-UHFFFAOYSA-N
XLogP-0.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The IUPAC name of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid (CID 127020810) is 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid.
What is the SMILES notation for 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The canonical SMILES for 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid is CC(C(=O)O)N1CC(C)S(=O)(=O)C(C)C1.
What is the InChIKey of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
The InChIKey is SHARLMSPSRBMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6-4-10(8(3)9(11)12)5-7(2)15(6,13)14/h6-8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid?
2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid is sourced from PubChem (CID 127020810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).