3-[2-(2-sulfanylethyl)phenyl]propanoic acid

C11H14O2S — CID 130239903

IUPAC3-[2-(2-sulfanylethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CCS
InChIInChI=1S/C11H14O2S/c12-11(13)6-5-9-3-1-2-4-10(9)7-8-14/h1-4,14H,5-8H2,(H,12,13)
InChIKeyRFBLAKJFPZFTLC-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.18
Rot. Bonds5

About 3-[2-(2-sulfanylethyl)phenyl]propanoic acid

3-[2-(2-sulfanylethyl)phenyl]propanoic acid (PubChem CID 130239903) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-[2-(2-sulfanylethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-sulfanylethyl)phenyl]propanoic acid
PubChem CID130239903
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-[2-(2-sulfanylethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CCS
InChIInChI=1S/C11H14O2S/c12-11(13)6-5-9-3-1-2-4-10(9)7-8-14/h1-4,14H,5-8H2,(H,12,13)
InChIKeyRFBLAKJFPZFTLC-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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magnesium;[2-(2-carboxyethyl)phenyl]-hydroxy-oxophosphanium;hydride
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-sulfanylethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-sulfanylethyl)phenyl]propanoic acid (CID 130239903) is 3-[2-(2-sulfanylethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-sulfanylethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-sulfanylethyl)phenyl]propanoic acid is O=C(O)CCc1ccccc1CCS.
What is the InChIKey of 3-[2-(2-sulfanylethyl)phenyl]propanoic acid?
The InChIKey is RFBLAKJFPZFTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c12-11(13)6-5-9-3-1-2-4-10(9)7-8-14/h1-4,14H,5-8H2,(H,12,13).
What are the key properties of 3-[2-(2-sulfanylethyl)phenyl]propanoic acid?
3-[2-(2-sulfanylethyl)phenyl]propanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-sulfanylethyl)phenyl]propanoic acid is sourced from PubChem (CID 130239903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).