methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate

C13H14Cl2O3S — CID 21216935

IUPACmethyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate
SMILESCOC(=O)C(C(=O)C(C)(C)S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O3S/c1-13(2,19)11(16)10(12(17)18-3)8-5-4-7(14)6-9(8)15/h4-6,10,19H,1-3H3
InChIKeyAQERRSUHEOQAKQ-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate

methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate (PubChem CID 21216935) has the molecular formula C13H14Cl2O3S and a molecular weight of 321.23 g/mol. Its IUPAC name is methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate
PubChem CID21216935
Molecular FormulaC13H14Cl2O3S
Molecular Weight321.23 g/mol
Exact Mass320.00
IUPAC Namemethyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate
SMILESCOC(=O)C(C(=O)C(C)(C)S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O3S/c1-13(2,19)11(16)10(12(17)18-3)8-5-4-7(14)6-9(8)15/h4-6,10,19H,1-3H3
InChIKeyAQERRSUHEOQAKQ-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate?
The IUPAC name of methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate (CID 21216935) is methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate.
What is the SMILES notation for methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate?
The canonical SMILES for methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate is COC(=O)C(C(=O)C(C)(C)S)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate?
The InChIKey is AQERRSUHEOQAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3S/c1-13(2,19)11(16)10(12(17)18-3)8-5-4-7(14)6-9(8)15/h4-6,10,19H,1-3H3.
What are the key properties of methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate?
methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate has a molecular weight of 321.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate is sourced from PubChem (CID 21216935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).