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

C14H20O2S — CID 3055455

IUPAC2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(C)c(SC(C)(C)C(=O)O)c1C
InChIInChI=1S/C14H20O2S/c1-8-7-9(2)11(4)12(10(8)3)17-14(5,6)13(15)16/h7H,1-6H3,(H,15,16)
InChIKeyUHAVVYXVCCYJPX-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.88
Rot. Bonds3

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

2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid (PubChem CID 3055455) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
PubChem CID3055455
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(C)c(SC(C)(C)C(=O)O)c1C
InChIInChI=1S/C14H20O2S/c1-8-7-9(2)11(4)12(10(8)3)17-14(5,6)13(15)16/h7H,1-6H3,(H,15,16)
InChIKeyUHAVVYXVCCYJPX-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid (CID 3055455) is 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid is Cc1cc(C)c(C)c(SC(C)(C)C(=O)O)c1C.
What is the InChIKey of 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The InChIKey is UHAVVYXVCCYJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-8-7-9(2)11(4)12(10(8)3)17-14(5,6)13(15)16/h7H,1-6H3,(H,15,16).
What are the key properties of 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 3055455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).