3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid

C9H8O3S — CID 51059361

IUPAC3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1ccc(O)cc1
InChIInChI=1S/C9H8O3S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,10H,5H2,(H,11,12)
InChIKeyDRRZMRUXWHWBJA-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.39
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid

3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid (PubChem CID 51059361) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
PubChem CID51059361
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1ccc(O)cc1
InChIInChI=1S/C9H8O3S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,10H,5H2,(H,11,12)
InChIKeyDRRZMRUXWHWBJA-UHFFFAOYSA-N
XLogP1.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid (CID 51059361) is 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid is O=C(O)C(=S)Cc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid?
The InChIKey is DRRZMRUXWHWBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,10H,5H2,(H,11,12).
What are the key properties of 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid?
3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid has a molecular weight of 196.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid is sourced from PubChem (CID 51059361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).