3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid

C24H24O2S — CID 51350134

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(CSc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H24O2S/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,25,26)
InChIKeyHVVDJDNHJLLYIJ-UHFFFAOYSA-N
MW376.52 g/mol
LogP6.28
Rot. Bonds7

About 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 51350134) has the molecular formula C24H24O2S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid
PubChem CID51350134
Molecular FormulaC24H24O2S
Molecular Weight376.52 g/mol
Exact Mass376.15
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(CSc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H24O2S/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,25,26)
InChIKeyHVVDJDNHJLLYIJ-UHFFFAOYSA-N
XLogP6.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid (CID 51350134) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(CSc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is HVVDJDNHJLLYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2S/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 376.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 51350134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).