2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid

C12H16O3S — CID 43092549

IUPAC2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(C)cc1CSC(C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-8-4-5-11(15-3)10(6-8)7-16-9(2)12(13)14/h4-6,9H,7H2,1-3H3,(H,13,14)
InChIKeyLTKDYMVMRZWZKT-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.71
Rot. Bonds5

About 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 43092549) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID43092549
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(C)cc1CSC(C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-8-4-5-11(15-3)10(6-8)7-16-9(2)12(13)14/h4-6,9H,7H2,1-3H3,(H,13,14)
InChIKeyLTKDYMVMRZWZKT-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine
CID 66228621
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide
CID 95601576
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
2-[(2-methoxy-5-methylphenyl)methylcarbamoylamino]propanoic acid
CID 60707492
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid (CID 43092549) is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid is COc1ccc(C)cc1CSC(C)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is LTKDYMVMRZWZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8-4-5-11(15-3)10(6-8)7-16-9(2)12(13)14/h4-6,9H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43092549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).