3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid

C12H16O3S — CID 103224281

IUPAC3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid
SMILESCOCC(SCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-9-4-3-5-10(6-9)8-16-11(7-15-2)12(13)14/h3-6,11H,7-8H2,1-2H3,(H,13,14)
InChIKeyQWIZVFJQBWISCI-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.33
Rot. Bonds6

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

3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 103224281) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID103224281
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid
SMILESCOCC(SCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-9-4-3-5-10(6-9)8-16-11(7-15-2)12(13)14/h3-6,11H,7-8H2,1-2H3,(H,13,14)
InChIKeyQWIZVFJQBWISCI-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 62771604
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]butanimidamide
CID 76948913
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
CID 161097677
4-methoxy-3-methyl-1-(3-methylphenyl)butan-2-ol
CID 115625003
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid (CID 103224281) is 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid is COCC(SCc1cccc(C)c1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is QWIZVFJQBWISCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-4-3-5-10(6-9)8-16-11(7-15-2)12(13)14/h3-6,11H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid?
3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 103224281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).