2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid

C13H18O2S — CID 114994488

IUPAC2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid
SMILESCSC(C)(C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H18O2S/c1-8-6-9(2)11(10(3)7-8)13(4,16-5)12(14)15/h6-7H,1-5H3,(H,14,15)
InChIKeyFQTCOPOOURJOAV-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.27
Rot. Bonds3

About 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid

2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 114994488) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID114994488
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid
SMILESCSC(C)(C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H18O2S/c1-8-6-9(2)11(10(3)7-8)13(4,16-5)12(14)15/h6-7H,1-5H3,(H,14,15)
InChIKeyFQTCOPOOURJOAV-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
CID 82292262
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamic acid
CID 115171394
2-methyl-1-phenyl-2-(2,4,6-trimethylphenyl)propan-1-one
CID 15629610
(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid
CID 165354727
2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
CID 116853026
2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 60997974
2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
CID 115163983
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
N,2-dimethyl-2-(2,4,6-trimethylphenyl)propanehydrazide
CID 116845906
2,2-dimethyl-5-(2,4,6-trimethylphenyl)pentanoic acid
CID 82131216
2,2-dimethyl-1-[(2,4,6-trimethylbenzoyl)-bis(trimethylsilyl)silyl]propan-1-one
CID 11036939

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid (CID 114994488) is 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid is CSC(C)(C(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is FQTCOPOOURJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-8-6-9(2)11(10(3)7-8)13(4,16-5)12(14)15/h6-7H,1-5H3,(H,14,15).
What are the key properties of 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid?
2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 114994488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).