3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid

C11H19NO3S — CID 63704038

IUPAC3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CCCSC1
InChIInChI=1S/C11H19NO3S/c1-8(2)12(9(3)13)11(10(14)15)5-4-6-16-7-11/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyXEJLUQOCZGYZFZ-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.59
Rot. Bonds3

About 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid

3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid (PubChem CID 63704038) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid
PubChem CID63704038
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid
SMILESCC(=O)N(C(C)C)C1(C(=O)O)CCCSC1
InChIInChI=1S/C11H19NO3S/c1-8(2)12(9(3)13)11(10(14)15)5-4-6-16-7-11/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyXEJLUQOCZGYZFZ-UHFFFAOYSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid?
The IUPAC name of 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid (CID 63704038) is 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid.
What is the SMILES notation for 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid?
The canonical SMILES for 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid is CC(=O)N(C(C)C)C1(C(=O)O)CCCSC1.
What is the InChIKey of 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid?
The InChIKey is XEJLUQOCZGYZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(2)12(9(3)13)11(10(14)15)5-4-6-16-7-11/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid?
3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(propan-2-yl)amino]thiane-3-carboxylic acid is sourced from PubChem (CID 63704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).