2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate

C11H17Cl3O3S — CID 71328099

IUPAC2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate
SMILESCCSCCOC(=O)CC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H17Cl3O3S/c1-3-18-5-4-17-10(16)7-9(15)6-8(2)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyCVMHBIBTQKFWPC-UHFFFAOYSA-N
MW335.68 g/mol
LogP3.64
Rot. Bonds8

About 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate

2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate (PubChem CID 71328099) has the molecular formula C11H17Cl3O3S and a molecular weight of 335.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate
PubChem CID71328099
Molecular FormulaC11H17Cl3O3S
Molecular Weight335.68 g/mol
Exact Mass334.00
IUPAC Name2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate
SMILESCCSCCOC(=O)CC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H17Cl3O3S/c1-3-18-5-4-17-10(16)7-9(15)6-8(2)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyCVMHBIBTQKFWPC-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.68
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate?
The IUPAC name of 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate (CID 71328099) is 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate.
What is the SMILES notation for 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate?
The canonical SMILES for 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate is CCSCCOC(=O)CC(=O)CC(C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate?
The InChIKey is CVMHBIBTQKFWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl3O3S/c1-3-18-5-4-17-10(16)7-9(15)6-8(2)11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate?
2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate has a molecular weight of 335.68 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate is sourced from PubChem (CID 71328099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).