3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid

C12H16O3S — CID 43240949

IUPAC3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(C)cc1CSCCC(=O)O
InChIInChI=1S/C12H16O3S/c1-9-3-4-11(15-2)10(7-9)8-16-6-5-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyRKIZIKCTEMFXMC-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.71
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid

3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 43240949) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID43240949
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(C)cc1CSCCC(=O)O
InChIInChI=1S/C12H16O3S/c1-9-3-4-11(15-2)10(7-9)8-16-6-5-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyRKIZIKCTEMFXMC-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79682242
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 105369880
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
CID 43362202
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetic acid
CID 43241710

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid (CID 43240949) is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid is COc1ccc(C)cc1CSCCC(=O)O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is RKIZIKCTEMFXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-3-4-11(15-2)10(7-9)8-16-6-5-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid?
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43240949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).