4-[acetyl(methyl)amino]thiane-4-carboxylic acid

C9H15NO3S — CID 63702186

IUPAC4-[acetyl(methyl)amino]thiane-4-carboxylic acid
SMILESCC(=O)N(C)C1(C(=O)O)CCSCC1
InChIInChI=1S/C9H15NO3S/c1-7(11)10(2)9(8(12)13)3-5-14-6-4-9/h3-6H2,1-2H3,(H,12,13)
InChIKeyNYHIIQIBXAFYNT-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.82
Rot. Bonds2

About 4-[acetyl(methyl)amino]thiane-4-carboxylic acid

4-[acetyl(methyl)amino]thiane-4-carboxylic acid (PubChem CID 63702186) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[acetyl(methyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(methyl)amino]thiane-4-carboxylic acid
PubChem CID63702186
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-[acetyl(methyl)amino]thiane-4-carboxylic acid
SMILESCC(=O)N(C)C1(C(=O)O)CCSCC1
InChIInChI=1S/C9H15NO3S/c1-7(11)10(2)9(8(12)13)3-5-14-6-4-9/h3-6H2,1-2H3,(H,12,13)
InChIKeyNYHIIQIBXAFYNT-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(methyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[acetyl(methyl)amino]thiane-4-carboxylic acid (CID 63702186) is 4-[acetyl(methyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[acetyl(methyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[acetyl(methyl)amino]thiane-4-carboxylic acid is CC(=O)N(C)C1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[acetyl(methyl)amino]thiane-4-carboxylic acid?
The InChIKey is NYHIIQIBXAFYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(11)10(2)9(8(12)13)3-5-14-6-4-9/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-[acetyl(methyl)amino]thiane-4-carboxylic acid?
4-[acetyl(methyl)amino]thiane-4-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(methyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 63702186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).