2-(4-methylphenyl)-2-propylsulfanylpropanoic acid

C13H18O2S — CID 114994475

IUPAC2-(4-methylphenyl)-2-propylsulfanylpropanoic acid
SMILESCCCSC(C)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-4-9-16-13(3,12(14)15)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyVZRVKWWAGVVMGS-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.44
Rot. Bonds5

About 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid

2-(4-methylphenyl)-2-propylsulfanylpropanoic acid (PubChem CID 114994475) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-propylsulfanylpropanoic acid
PubChem CID114994475
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(4-methylphenyl)-2-propylsulfanylpropanoic acid
SMILESCCCSC(C)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-4-9-16-13(3,12(14)15)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyVZRVKWWAGVVMGS-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid?
The IUPAC name of 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid (CID 114994475) is 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid is CCCSC(C)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid?
The InChIKey is VZRVKWWAGVVMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-9-16-13(3,12(14)15)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid?
2-(4-methylphenyl)-2-propylsulfanylpropanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-propylsulfanylpropanoic acid is sourced from PubChem (CID 114994475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).