2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid

C12H16O4S — CID 116852428

IUPAC2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SC(C)C(=O)O)c(OC)c1C
InChIInChI=1S/C12H16O4S/c1-7-9(15-3)5-6-10(11(7)16-4)17-8(2)12(13)14/h5-6,8H,1-4H3,(H,13,14)
InChIKeyRQKORGRTVCCVMQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.58
Rot. Bonds5

About 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid

2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid (PubChem CID 116852428) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
PubChem CID116852428
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SC(C)C(=O)O)c(OC)c1C
InChIInChI=1S/C12H16O4S/c1-7-9(15-3)5-6-10(11(7)16-4)17-8(2)12(13)14/h5-6,8H,1-4H3,(H,13,14)
InChIKeyRQKORGRTVCCVMQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852420
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 134098228
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
CID 116835996
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
2-[(4-methoxy-2,3-dimethylphenyl)methyl]propanedioic acid
CID 170895399
2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
CID 116852443
2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
CID 116957379
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid (CID 116852428) is 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid is COc1ccc(SC(C)C(=O)O)c(OC)c1C.
What is the InChIKey of 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid?
The InChIKey is RQKORGRTVCCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7-9(15-3)5-6-10(11(7)16-4)17-8(2)12(13)14/h5-6,8H,1-4H3,(H,13,14).
What are the key properties of 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid?
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).