3-(4-sulfanylphenyl)propanoic acid

C9H10O2S — CID 579784

IUPAC3-(4-sulfanylphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(S)cc1
InChIInChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
InChIKeyYQWPHBFLHAJVCG-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.99
Rot. Bonds3

About 3-(4-sulfanylphenyl)propanoic acid

3-(4-sulfanylphenyl)propanoic acid (PubChem CID 579784) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-(4-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-sulfanylphenyl)propanoic acid
PubChem CID579784
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-(4-sulfanylphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(S)cc1
InChIInChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
InChIKeyYQWPHBFLHAJVCG-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenyl)propanoic acid?
The IUPAC name of 3-(4-sulfanylphenyl)propanoic acid (CID 579784) is 3-(4-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-sulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(4-sulfanylphenyl)propanoic acid is O=C(O)CCc1ccc(S)cc1.
What is the InChIKey of 3-(4-sulfanylphenyl)propanoic acid?
The InChIKey is YQWPHBFLHAJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11).
What are the key properties of 3-(4-sulfanylphenyl)propanoic acid?
3-(4-sulfanylphenyl)propanoic acid has a molecular weight of 182.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 579784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).