3-(diethylamino)-3-(thiolan-3-yl)propanoic acid

C11H21NO2S — CID 107133632

IUPAC3-(diethylamino)-3-(thiolan-3-yl)propanoic acid
SMILESCCN(CC)C(CC(=O)O)C1CCSC1
InChIInChI=1S/C11H21NO2S/c1-3-12(4-2)10(7-11(13)14)9-5-6-15-8-9/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyGHEIXYGVHCVELG-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.92
Rot. Bonds6

About 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid

3-(diethylamino)-3-(thiolan-3-yl)propanoic acid (PubChem CID 107133632) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-3-(thiolan-3-yl)propanoic acid
PubChem CID107133632
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-(diethylamino)-3-(thiolan-3-yl)propanoic acid
SMILESCCN(CC)C(CC(=O)O)C1CCSC1
InChIInChI=1S/C11H21NO2S/c1-3-12(4-2)10(7-11(13)14)9-5-6-15-8-9/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyGHEIXYGVHCVELG-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid?
The IUPAC name of 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid (CID 107133632) is 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid is CCN(CC)C(CC(=O)O)C1CCSC1.
What is the InChIKey of 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid?
The InChIKey is GHEIXYGVHCVELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-12(4-2)10(7-11(13)14)9-5-6-15-8-9/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid?
3-(diethylamino)-3-(thiolan-3-yl)propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-(thiolan-3-yl)propanoic acid is sourced from PubChem (CID 107133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).