2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid

C12H16O3S — CID 116852443

IUPAC2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1cc(C)cc(C)c1SC(C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-7-5-8(2)11(10(6-7)15-4)16-9(3)12(13)14/h5-6,9H,1-4H3,(H,13,14)
InChIKeyRHSNREIVLUVNGI-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.88
Rot. Bonds4

About 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid

2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 116852443) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
PubChem CID116852443
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1cc(C)cc(C)c1SC(C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-7-5-8(2)11(10(6-7)15-4)16-9(3)12(13)14/h5-6,9H,1-4H3,(H,13,14)
InChIKeyRHSNREIVLUVNGI-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methoxy-4,6-dimethylphenyl)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

2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropan-1-ol
CID 116852570
2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852420
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 134098228
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
2-methoxy-2-(2,4,6-trimethylphenyl)acetic acid
CID 15709414
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852428
2-(dimethylamino)-2-(2-methoxy-4,6-dimethylphenyl)acetic acid
CID 82476708
2-methoxy-2-(2-methoxy-4,5-dimethylphenyl)acetic acid
CID 83839387
2-(2,5-dimethylphenyl)sulfanylpropanoic acid
CID 16785629
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid (CID 116852443) is 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid is COc1cc(C)cc(C)c1SC(C)C(=O)O.
What is the InChIKey of 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is RHSNREIVLUVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7-5-8(2)11(10(6-7)15-4)16-9(3)12(13)14/h5-6,9H,1-4H3,(H,13,14).
What are the key properties of 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid?
2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).