2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid

C13H18O2S — CID 3055454

IUPAC2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(C)c(SC(C)C(=O)O)c1C
InChIInChI=1S/C13H18O2S/c1-7-6-8(2)10(4)12(9(7)3)16-11(5)13(14)15/h6,11H,1-5H3,(H,14,15)
InChIKeyHDPFHYYCWJYQNQ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.49
Rot. Bonds3

About 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid

2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid (PubChem CID 3055454) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
PubChem CID3055454
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(C)c(SC(C)C(=O)O)c1C
InChIInChI=1S/C13H18O2S/c1-7-6-8(2)10(4)12(9(7)3)16-11(5)13(14)15/h6,11H,1-5H3,(H,14,15)
InChIKeyHDPFHYYCWJYQNQ-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid (CID 3055454) is 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid is Cc1cc(C)c(C)c(SC(C)C(=O)O)c1C.
What is the InChIKey of 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The InChIKey is HDPFHYYCWJYQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-7-6-8(2)10(4)12(9(7)3)16-11(5)13(14)15/h6,11H,1-5H3,(H,14,15).
What are the key properties of 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 3055454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).