methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate

C11H10BrF3O2S — CID 59713000

IUPACmethyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1cc(SC)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O2S/c1-17-10(16)9(12)6-3-7(11(13,14)15)5-8(4-6)18-2/h3-5,9H,1-2H3
InChIKeyQYTUZTAUYKOBTR-UHFFFAOYSA-N
MW343.16 g/mol
LogP4.04
Rot. Bonds3

About methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate

methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate (PubChem CID 59713000) has the molecular formula C11H10BrF3O2S and a molecular weight of 343.16 g/mol. Its IUPAC name is methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate
PubChem CID59713000
Molecular FormulaC11H10BrF3O2S
Molecular Weight343.16 g/mol
Exact Mass341.95
IUPAC Namemethyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1cc(SC)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O2S/c1-17-10(16)9(12)6-3-7(11(13,14)15)5-8(4-6)18-2/h3-5,9H,1-2H3
InChIKeyQYTUZTAUYKOBTR-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate (CID 59713000) is methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate is COC(=O)C(Br)c1cc(SC)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is QYTUZTAUYKOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2S/c1-17-10(16)9(12)6-3-7(11(13,14)15)5-8(4-6)18-2/h3-5,9H,1-2H3.
What are the key properties of methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate?
methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 343.16 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 59713000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).