2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid

C11H19NO2S — CID 116684600

IUPAC2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C2CCCSC2)C1
InChIInChI=1S/C11H19NO2S/c1-8(11(13)14)9-5-12(6-9)10-3-2-4-15-7-10/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyIBYCTYNMUOMJEF-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.53
Rot. Bonds3

About 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid

2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid (PubChem CID 116684600) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid
PubChem CID116684600
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C2CCCSC2)C1
InChIInChI=1S/C11H19NO2S/c1-8(11(13)14)9-5-12(6-9)10-3-2-4-15-7-10/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyIBYCTYNMUOMJEF-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid (CID 116684600) is 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C2CCCSC2)C1.
What is the InChIKey of 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid?
The InChIKey is IBYCTYNMUOMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8(11(13)14)9-5-12(6-9)10-3-2-4-15-7-10/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid?
2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid has a molecular weight of 229.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).