2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid

C12H16O3S — CID 142912164

IUPAC2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(SC)cc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H16O3S/c1-12(2,11(13)14)8-5-9(15-3)7-10(6-8)16-4/h5-7H,1-4H3,(H,13,14)
InChIKeyPWUPSLYTFZNHQV-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.78
Rot. Bonds4

About 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid

2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid (PubChem CID 142912164) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid
PubChem CID142912164
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(SC)cc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H16O3S/c1-12(2,11(13)14)8-5-9(15-3)7-10(6-8)16-4/h5-7H,1-4H3,(H,13,14)
InChIKeyPWUPSLYTFZNHQV-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-5-methoxyphenyl)-N,2-dimethylpropanamide
CID 168736985
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2-[3-(4-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 39232920
2-(3,5-dimethoxyphenyl)-N-[4-[[2-(3,5-dimethoxyphenyl)-2-methylpropanoyl]amino]phenyl]-2-methylpropanamide
CID 67082899
3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
CID 150227287
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
2-(3-tert-butyl-5-methoxyphenyl)acetic acid
CID 21199158
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
(2R)-2-amino-2-(3-methylsulfanylphenyl)propanoic acid
CID 130721988
2-(3-amino-4-methoxyphenyl)-2-methylpropanoic acid
CID 141045302

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid (CID 142912164) is 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid is COc1cc(SC)cc(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid?
The InChIKey is PWUPSLYTFZNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,11(13)14)8-5-9(15-3)7-10(6-8)16-4/h5-7H,1-4H3,(H,13,14).
What are the key properties of 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid?
2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 142912164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).