2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid

C12H16O3S — CID 116852420

IUPAC2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1c(C)cc(C)cc1SC(C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-7-5-8(2)11(15-4)10(6-7)16-9(3)12(13)14/h5-6,9H,1-4H3,(H,13,14)
InChIKeyNGNJXIKPMNEKIY-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.88
Rot. Bonds4

About 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid

2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 116852420) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
PubChem CID116852420
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1c(C)cc(C)cc1SC(C)C(=O)O
InChIInChI=1S/C12H16O3S/c1-7-5-8(2)11(15-4)10(6-7)16-9(3)12(13)14/h5-6,9H,1-4H3,(H,13,14)
InChIKeyNGNJXIKPMNEKIY-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

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Related Compounds

2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
CID 116852443
2-(2,5-dimethylphenyl)sulfanylpropanoic acid
CID 16785629
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852428
3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938050
2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
CID 116852479
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
2-methoxy-2-(2,4,6-trimethylphenyl)acetic acid
CID 15709414
2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 134098228
2-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 82286933
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid (CID 116852420) is 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid is COc1c(C)cc(C)cc1SC(C)C(=O)O.
What is the InChIKey of 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is NGNJXIKPMNEKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7-5-8(2)11(15-4)10(6-7)16-9(3)12(13)14/h5-6,9H,1-4H3,(H,13,14).
What are the key properties of 2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
2-(2-methoxy-3,5-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-3,5-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).