2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid

C13H18O2S — CID 79630032

IUPAC2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccccc1CSCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O2S/c1-10-6-4-5-7-11(10)8-16-9-13(2,3)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeySDZRQERXWHQVKJ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.34
Rot. Bonds5

About 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid

2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 79630032) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID79630032
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccccc1CSCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O2S/c1-10-6-4-5-7-11(10)8-16-9-13(2,3)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeySDZRQERXWHQVKJ-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
2-amino-3-[(2-methylphenyl)methylsulfanyl]-2-phenylpropanamide
CID 62770547
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
2-amino-3-[(2-methylphenyl)methylsulfanyl]-2-phenylpropan-1-ol
CID 64806319
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
2-[(2-methylphenyl)methylsulfanyl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100564139
2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid
CID 115461007
1-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 62771239

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid (CID 79630032) is 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid is Cc1ccccc1CSCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is SDZRQERXWHQVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-6-4-5-7-11(10)8-16-9-13(2,3)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.34, 5 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-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 79630032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).