2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid

C18H20O2S — CID 105345085

IUPAC2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1ccc(C)c(SCc2ccc(C(C)C(=O)O)cc2)c1
InChIInChI=1S/C18H20O2S/c1-12-4-5-13(2)17(10-12)21-11-15-6-8-16(9-7-15)14(3)18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyLGHTYPUERGMSBM-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345085) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345085
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1ccc(C)c(SCc2ccc(C(C)C(=O)O)cc2)c1
InChIInChI=1S/C18H20O2S/c1-12-4-5-13(2)17(10-12)21-11-15-6-8-16(9-7-15)14(3)18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyLGHTYPUERGMSBM-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
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(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
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2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345300
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
Ibuprofen (sodium)
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CID 175760114
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid (CID 105345085) is 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid is Cc1ccc(C)c(SCc2ccc(C(C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is LGHTYPUERGMSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-12-4-5-13(2)17(10-12)21-11-15-6-8-16(9-7-15)14(3)18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 300.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).