2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid

C13H18O3S — CID 79414784

IUPAC2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
SMILESCc1cccc(CS(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H18O3S/c1-9-5-4-6-12(7-9)8-17(16)11(3)10(2)13(14)15/h4-7,10-11H,8H2,1-3H3,(H,14,15)
InChIKeyALUVTGDBEVJLHA-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.35
Rot. Bonds5

About 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid

2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid (PubChem CID 79414784) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
PubChem CID79414784
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
SMILESCc1cccc(CS(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H18O3S/c1-9-5-4-6-12(7-9)8-17(16)11(3)10(2)13(14)15/h4-7,10-11H,8H2,1-3H3,(H,14,15)
InChIKeyALUVTGDBEVJLHA-UHFFFAOYSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
CID 64635129
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid (CID 79414784) is 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid is Cc1cccc(CS(=O)C(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid?
The InChIKey is ALUVTGDBEVJLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9-5-4-6-12(7-9)8-17(16)11(3)10(2)13(14)15/h4-7,10-11H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid?
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 79414784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).