methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate

C18H19F3O4S — CID 14328420

IUPACmethyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC(=O)CC1CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O4S/c1-17(16(24)25-2)12(9-13(22)10-15(17)23)7-8-26-14-5-3-11(4-6-14)18(19,20)21/h3-6,12H,7-10H2,1-2H3
InChIKeyHXOOHGAEWNXTAJ-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.92
Rot. Bonds5

About methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate

methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate (PubChem CID 14328420) has the molecular formula C18H19F3O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
PubChem CID14328420
Molecular FormulaC18H19F3O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Namemethyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC(=O)CC1CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O4S/c1-17(16(24)25-2)12(9-13(22)10-15(17)23)7-8-26-14-5-3-11(4-6-14)18(19,20)21/h3-6,12H,7-10H2,1-2H3
InChIKeyHXOOHGAEWNXTAJ-UHFFFAOYSA-N
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate 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 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate (CID 14328420) is methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate is COC(=O)C1(C)C(=O)CC(=O)CC1CCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
The InChIKey is HXOOHGAEWNXTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S/c1-17(16(24)25-2)12(9-13(22)10-15(17)23)7-8-26-14-5-3-11(4-6-14)18(19,20)21/h3-6,12H,7-10H2,1-2H3.
What are the key properties of methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 14328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).