3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid

C9H15NO4S — CID 114997889

IUPAC3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
SMILESCOC(=O)CNC1(C(=O)O)CCCSC1
InChIInChI=1S/C9H15NO4S/c1-14-7(11)5-10-9(8(12)13)3-2-4-15-6-9/h10H,2-6H2,1H3,(H,12,13)
InChIKeyTUJGDRCEFSXKKM-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.10
Rot. Bonds4

About 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid

3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid (PubChem CID 114997889) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
PubChem CID114997889
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
SMILESCOC(=O)CNC1(C(=O)O)CCCSC1
InChIInChI=1S/C9H15NO4S/c1-14-7(11)5-10-9(8(12)13)3-2-4-15-6-9/h10H,2-6H2,1H3,(H,12,13)
InChIKeyTUJGDRCEFSXKKM-UHFFFAOYSA-N
XLogP0.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid (CID 114997889) is 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid is COC(=O)CNC1(C(=O)O)CCCSC1.
What is the InChIKey of 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid?
The InChIKey is TUJGDRCEFSXKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-14-7(11)5-10-9(8(12)13)3-2-4-15-6-9/h10H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid?
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid is sourced from PubChem (CID 114997889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).