3-[3-(thiolan-3-ylamino)phenyl]propanoic acid

C13H17NO2S — CID 122044562

IUPAC3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCSC2)c1
InChIInChI=1S/C13H17NO2S/c15-13(16)5-4-10-2-1-3-11(8-10)14-12-6-7-17-9-12/h1-3,8,12,14H,4-7,9H2,(H,15,16)
InChIKeyPHNXGPIFBNKCCN-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.62
Rot. Bonds5

About 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid

3-[3-(thiolan-3-ylamino)phenyl]propanoic acid (PubChem CID 122044562) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
PubChem CID122044562
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCSC2)c1
InChIInChI=1S/C13H17NO2S/c15-13(16)5-4-10-2-1-3-11(8-10)14-12-6-7-17-9-12/h1-3,8,12,14H,4-7,9H2,(H,15,16)
InChIKeyPHNXGPIFBNKCCN-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid (CID 122044562) is 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC2CCSC2)c1.
What is the InChIKey of 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid?
The InChIKey is PHNXGPIFBNKCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(16)5-4-10-2-1-3-11(8-10)14-12-6-7-17-9-12/h1-3,8,12,14H,4-7,9H2,(H,15,16).
What are the key properties of 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid?
3-[3-(thiolan-3-ylamino)phenyl]propanoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thiolan-3-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 122044562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).