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

C17H17F3O4S — CID 15017476

IUPACmethyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O4S/c1-24-16(23)15-10(8-12(21)9-14(15)22)6-7-25-13-4-2-11(3-5-13)17(18,19)20/h2-5,10,15H,6-9H2,1H3
InChIKeyXUXFWMBPPDJUHK-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.53
Rot. Bonds5

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

methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate (PubChem CID 15017476) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
PubChem CID15017476
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Namemethyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O4S/c1-24-16(23)15-10(8-12(21)9-14(15)22)6-7-25-13-4-2-11(3-5-13)17(18,19)20/h2-5,10,15H,6-9H2,1H3
InChIKeyXUXFWMBPPDJUHK-UHFFFAOYSA-N
XLogP3.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate (CID 15017476) is methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate is COC(=O)C1C(=O)CC(=O)CC1CCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
The InChIKey is XUXFWMBPPDJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-24-16(23)15-10(8-12(21)9-14(15)22)6-7-25-13-4-2-11(3-5-13)17(18,19)20/h2-5,10,15H,6-9H2,1H3.
What are the key properties of methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate?
methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate has a molecular weight of 374.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 15017476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).