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

C14H19NO2S — CID 122044536

IUPAC3-[3-(thian-3-ylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCCSC2)c1
InChIInChI=1S/C14H19NO2S/c16-14(17)7-6-11-3-1-4-12(9-11)15-13-5-2-8-18-10-13/h1,3-4,9,13,15H,2,5-8,10H2,(H,16,17)
InChIKeyLAXQLADSQFCUJK-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.01
Rot. Bonds5

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

3-[3-(thian-3-ylamino)phenyl]propanoic acid (PubChem CID 122044536) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[3-(thian-3-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(thian-3-ylamino)phenyl]propanoic acid
PubChem CID122044536
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[3-(thian-3-ylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCCSC2)c1
InChIInChI=1S/C14H19NO2S/c16-14(17)7-6-11-3-1-4-12(9-11)15-13-5-2-8-18-10-13/h1,3-4,9,13,15H,2,5-8,10H2,(H,16,17)
InChIKeyLAXQLADSQFCUJK-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-3-ylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(thian-3-ylamino)phenyl]propanoic acid (CID 122044536) is 3-[3-(thian-3-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(thian-3-ylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(thian-3-ylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC2CCCSC2)c1.
What is the InChIKey of 3-[3-(thian-3-ylamino)phenyl]propanoic acid?
The InChIKey is LAXQLADSQFCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-14(17)7-6-11-3-1-4-12(9-11)15-13-5-2-8-18-10-13/h1,3-4,9,13,15H,2,5-8,10H2,(H,16,17).
What are the key properties of 3-[3-(thian-3-ylamino)phenyl]propanoic acid?
3-[3-(thian-3-ylamino)phenyl]propanoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thian-3-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 122044536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).