2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid

C14H20O3S — CID 64915951

IUPAC2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
SMILESCC(CS(=O)Cc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H20O3S/c1-10(2)13-6-4-12(5-7-13)9-18(17)8-11(3)14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyCBJVIBSXEGAJED-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.78
Rot. Bonds6

About 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid

2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid (PubChem CID 64915951) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
PubChem CID64915951
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
SMILESCC(CS(=O)Cc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H20O3S/c1-10(2)13-6-4-12(5-7-13)9-18(17)8-11(3)14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyCBJVIBSXEGAJED-UHFFFAOYSA-N
XLogP2.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
CID 64639260
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
CID 64916357
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid (CID 64915951) is 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid is CC(CS(=O)Cc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid?
The InChIKey is CBJVIBSXEGAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10(2)13-6-4-12(5-7-13)9-18(17)8-11(3)14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid?
2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 64915951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).