3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid

C22H20O2S — CID 20524083

IUPAC3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid
SMILESO=C(O)C(CS)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S/c23-21(24)20(16-25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H,23,24)
InChIKeyJMGAYEBQCZXAOI-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.65
Rot. Bonds6

About 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid

3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid (PubChem CID 20524083) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid
PubChem CID20524083
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid
SMILESO=C(O)C(CS)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S/c23-21(24)20(16-25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H,23,24)
InChIKeyJMGAYEBQCZXAOI-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid (CID 20524083) is 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid is O=C(O)C(CS)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid?
The InChIKey is JMGAYEBQCZXAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c23-21(24)20(16-25)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,25H,16H2,(H,23,24).
What are the key properties of 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid?
3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid has a molecular weight of 348.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-triphenyl-2-(sulfanylmethyl)propanoic acid is sourced from PubChem (CID 20524083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).