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

C13H18O2S — CID 3055456

IUPAC3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(C)c(SCCC(=O)O)c1C
InChIInChI=1S/C13H18O2S/c1-8-7-9(2)11(4)13(10(8)3)16-6-5-12(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyRRRWZKVSRTUXTA-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.49
Rot. Bonds4

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

3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid (PubChem CID 3055456) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
PubChem CID3055456
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(C)c(SCCC(=O)O)c1C
InChIInChI=1S/C13H18O2S/c1-8-7-9(2)11(4)13(10(8)3)16-6-5-12(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyRRRWZKVSRTUXTA-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid (CID 3055456) is 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid is Cc1cc(C)c(C)c(SCCC(=O)O)c1C.
What is the InChIKey of 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
The InChIKey is RRRWZKVSRTUXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-8-7-9(2)11(4)13(10(8)3)16-6-5-12(14)15/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid?
3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 3055456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).