2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid

C14H20O2S — CID 116853026

IUPAC2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(SCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C14H20O2S/c1-9-6-10(2)12(11(3)7-9)17-8-14(4,5)13(15)16/h6-7H,8H2,1-5H3,(H,15,16)
InChIKeyMFMOTFAVFCSVSV-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.81
Rot. Bonds4

About 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid

2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid (PubChem CID 116853026) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
PubChem CID116853026
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
SMILESCc1cc(C)c(SCC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C14H20O2S/c1-9-6-10(2)12(11(3)7-9)17-8-14(4,5)13(15)16/h6-7H,8H2,1-5H3,(H,15,16)
InChIKeyMFMOTFAVFCSVSV-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid (CID 116853026) is 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid is Cc1cc(C)c(SCC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid?
The InChIKey is MFMOTFAVFCSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-6-10(2)12(11(3)7-9)17-8-14(4,5)13(15)16/h6-7H,8H2,1-5H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid?
2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116853026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).