2-methyl-2-(2-phenylethylsulfanyl)propanoic acid

C12H16O2S — CID 81228478

IUPAC2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
SMILESCC(C)(SCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-12(2,11(13)14)15-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyBPGMDTCJFULMPA-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.83
Rot. Bonds5

About 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid

2-methyl-2-(2-phenylethylsulfanyl)propanoic acid (PubChem CID 81228478) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
PubChem CID81228478
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
SMILESCC(C)(SCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-12(2,11(13)14)15-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyBPGMDTCJFULMPA-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
2-methyl-2-(4-phenoxybutylsulfanyl)propanoic acid
CID 82180704
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate
CID 71421981
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
CID 81222904
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
CID 81222378
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid (CID 81228478) is 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid is CC(C)(SCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid?
The InChIKey is BPGMDTCJFULMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,11(13)14)15-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid?
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid has a molecular weight of 224.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-phenylethylsulfanyl)propanoic acid is sourced from PubChem (CID 81228478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).