ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate

C17H14BrF3O2S2 — CID 146164907

IUPACethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ccc(Br)cc1)(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H14BrF3O2S2/c1-2-23-15(22)16(25-17(19,20)21,12-6-4-3-5-7-12)24-14-10-8-13(18)9-11-14/h3-11H,2H2,1H3
InChIKeyAKMKRGOZDJMAND-UHFFFAOYSA-N
MW451.33 g/mol
LogP6.21
Rot. Bonds6

About ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate

ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate (PubChem CID 146164907) has the molecular formula C17H14BrF3O2S2 and a molecular weight of 451.33 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
PubChem CID146164907
Molecular FormulaC17H14BrF3O2S2
Molecular Weight451.33 g/mol
Exact Mass449.96
IUPAC Nameethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ccc(Br)cc1)(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H14BrF3O2S2/c1-2-23-15(22)16(25-17(19,20)21,12-6-4-3-5-7-12)24-14-10-8-13(18)9-11-14/h3-11H,2H2,1H3
InChIKeyAKMKRGOZDJMAND-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
Ethyl 2-(4-bromophenyl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961886
Methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate;2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 161753898
Ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
CID 134843014
[1-(4-Bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
CID 134955560
Methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate
CID 135006436
Methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate
CID 135007191
ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate
CID 135031130
{2-[(4-Bromophenyl)sulfanyl]-4-fluorophenyl}acetic acid
CID 12756950
Ethyl 2-bromo-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]acetate
CID 51349998
Dimethyl 2-[(4-bromophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521320
2-[4-(4-Bromophenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91877435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate (CID 146164907) is ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate is CCOC(=O)C(Sc1ccc(Br)cc1)(SC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
The InChIKey is AKMKRGOZDJMAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3O2S2/c1-2-23-15(22)16(25-17(19,20)21,12-6-4-3-5-7-12)24-14-10-8-13(18)9-11-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate?
ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate has a molecular weight of 451.33 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 146164907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).