3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid

C11H14O4S — CID 60795029

IUPAC3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid
SMILESCOc1cc(CC(S)C(=O)O)cc(OC)c1
InChIInChI=1S/C11H14O4S/c1-14-8-3-7(4-9(6-8)15-2)5-10(16)11(12)13/h3-4,6,10,16H,5H2,1-2H3,(H,12,13)
InChIKeyVRNUPGDSDKPRGL-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.63
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid

3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid (PubChem CID 60795029) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid
PubChem CID60795029
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid
SMILESCOc1cc(CC(S)C(=O)O)cc(OC)c1
InChIInChI=1S/C11H14O4S/c1-14-8-3-7(4-9(6-8)15-2)5-10(16)11(12)13/h3-4,6,10,16H,5H2,1-2H3,(H,12,13)
InChIKeyVRNUPGDSDKPRGL-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 54919137
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
3-(3-amino-5-methoxyphenyl)-2-methylpropanoic acid
CID 84676800
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
CID 107018262
2-(aminomethyl)-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 62097345
(2S)-4-(3,5-dimethoxyphenyl)-2-(methylamino)butanoic acid
CID 172529766
2-amino-3-(3,5-dimethoxyphenyl)propan-1-ol
CID 21398979
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid (CID 60795029) is 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid is COc1cc(CC(S)C(=O)O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid?
The InChIKey is VRNUPGDSDKPRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-14-8-3-7(4-9(6-8)15-2)5-10(16)11(12)13/h3-4,6,10,16H,5H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid?
3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid is sourced from PubChem (CID 60795029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).