4-(diethylamino)thiane-4-carboxylic acid

C10H19NO2S — CID 61336410

IUPAC4-(diethylamino)thiane-4-carboxylic acid
SMILESCCN(CC)C1(C(=O)O)CCSCC1
InChIInChI=1S/C10H19NO2S/c1-3-11(4-2)10(9(12)13)5-7-14-8-6-10/h3-8H2,1-2H3,(H,12,13)
InChIKeyIUKLJPLCKXAECQ-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.68
Rot. Bonds4

About 4-(diethylamino)thiane-4-carboxylic acid

4-(diethylamino)thiane-4-carboxylic acid (PubChem CID 61336410) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 4-(diethylamino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(diethylamino)thiane-4-carboxylic acid
PubChem CID61336410
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name4-(diethylamino)thiane-4-carboxylic acid
SMILESCCN(CC)C1(C(=O)O)CCSCC1
InChIInChI=1S/C10H19NO2S/c1-3-11(4-2)10(9(12)13)5-7-14-8-6-10/h3-8H2,1-2H3,(H,12,13)
InChIKeyIUKLJPLCKXAECQ-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)thiane-4-carboxylic acid?
The IUPAC name of 4-(diethylamino)thiane-4-carboxylic acid (CID 61336410) is 4-(diethylamino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(diethylamino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(diethylamino)thiane-4-carboxylic acid is CCN(CC)C1(C(=O)O)CCSCC1.
What is the InChIKey of 4-(diethylamino)thiane-4-carboxylic acid?
The InChIKey is IUKLJPLCKXAECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-11(4-2)10(9(12)13)5-7-14-8-6-10/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-(diethylamino)thiane-4-carboxylic acid?
4-(diethylamino)thiane-4-carboxylic acid has a molecular weight of 217.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)thiane-4-carboxylic acid is sourced from PubChem (CID 61336410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).