2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid

C11H13ClO4S — CID 134098228

IUPAC2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
SMILESCOc1cc(OC)c(SC(C)C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClO4S/c1-6(11(13)14)17-10-4-7(12)8(15-2)5-9(10)16-3/h4-6H,1-3H3,(H,13,14)
InChIKeyZUPXUSLAMGXSGE-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.92
Rot. Bonds5

About 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid

2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid (PubChem CID 134098228) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
PubChem CID134098228
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
SMILESCOc1cc(OC)c(SC(C)C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClO4S/c1-6(11(13)14)17-10-4-7(12)8(15-2)5-9(10)16-3/h4-6H,1-3H3,(H,13,14)
InChIKeyZUPXUSLAMGXSGE-UHFFFAOYSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
CID 116852443
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852428
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-(5-chloro-4-methoxy-2-methylphenyl)sulfanylacetic acid
CID 116853607
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
CID 116852479
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
(5-chloro-2-fluoro-4-methoxyphenyl) thiohypochlorite
CID 172620902
2-chloro-2-(5-chloro-4-methoxy-2-methylphenyl)acetic acid
CID 82296774

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid (CID 134098228) is 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid is COc1cc(OC)c(SC(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid?
The InChIKey is ZUPXUSLAMGXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-6(11(13)14)17-10-4-7(12)8(15-2)5-9(10)16-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid?
2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid has a molecular weight of 276.74 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 134098228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).