methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate

C17H22Cl2O3S — CID 10809587

IUPACmethyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H22Cl2O3S/c1-22-17(21)11-13(20)12-23-10-5-3-2-4-7-14-15(18)8-6-9-16(14)19/h6,8-9H,2-5,7,10-12H2,1H3
InChIKeyCZEPDZCBQOEKJL-UHFFFAOYSA-N
MW377.33 g/mol
LogP4.96
Rot. Bonds11

About methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate

methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate (PubChem CID 10809587) has the molecular formula C17H22Cl2O3S and a molecular weight of 377.33 g/mol. Its IUPAC name is methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate
PubChem CID10809587
Molecular FormulaC17H22Cl2O3S
Molecular Weight377.33 g/mol
Exact Mass376.07
IUPAC Namemethyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H22Cl2O3S/c1-22-17(21)11-13(20)12-23-10-5-3-2-4-7-14-15(18)8-6-9-16(14)19/h6,8-9H,2-5,7,10-12H2,1H3
InChIKeyCZEPDZCBQOEKJL-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate (CID 10809587) is methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSCCCCCCc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate?
The InChIKey is CZEPDZCBQOEKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O3S/c1-22-17(21)11-13(20)12-23-10-5-3-2-4-7-14-15(18)8-6-9-16(14)19/h6,8-9H,2-5,7,10-12H2,1H3.
What are the key properties of methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate?
methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate has a molecular weight of 377.33 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate is sourced from PubChem (CID 10809587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).