3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid

C12H16O4S — CID 117394374

IUPAC3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
SMILESCOc1ccc(OC)c(SC)c1CCC(=O)O
InChIInChI=1S/C12H16O4S/c1-15-9-5-6-10(16-2)12(17-3)8(9)4-7-11(13)14/h5-6H,4,7H2,1-3H3,(H,13,14)
InChIKeyDHCCZHNOSOZCCQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.44
Rot. Bonds6

About 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid

3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid (PubChem CID 117394374) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
PubChem CID117394374
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
SMILESCOc1ccc(OC)c(SC)c1CCC(=O)O
InChIInChI=1S/C12H16O4S/c1-15-9-5-6-10(16-2)12(17-3)8(9)4-7-11(13)14/h5-6H,4,7H2,1-3H3,(H,13,14)
InChIKeyDHCCZHNOSOZCCQ-UHFFFAOYSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
CID 82159379
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
CID 131881631
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-(4-formyloxy-2,6-dimethoxyphenyl)propanoic acid
CID 175274116
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid (CID 117394374) is 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid is COc1ccc(OC)c(SC)c1CCC(=O)O.
What is the InChIKey of 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid?
The InChIKey is DHCCZHNOSOZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-15-9-5-6-10(16-2)12(17-3)8(9)4-7-11(13)14/h5-6H,4,7H2,1-3H3,(H,13,14).
What are the key properties of 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid?
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).