ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate

C16H15BrO2S — CID 134843014

IUPACethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c1-2-19-16(18)15(12-8-10-13(17)11-9-12)20-14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
InChIKeyMWSBNBHRABMDJM-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.85
Rot. Bonds5

About ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate

ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate (PubChem CID 134843014) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
PubChem CID134843014
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Nameethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c1-2-19-16(18)15(12-8-10-13(17)11-9-12)20-14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
InChIKeyMWSBNBHRABMDJM-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
Ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 146164907
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate
CID 10244923
Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioate
CID 122669135
2-(4-Bromophenyl)-2-(4-fluorophenyl)sulfanylacetic acid
CID 140024965
Methyl 2-(4-bromophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 140164584
Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate
CID 145184316
2-(4-Bromophenyl)-2-oxoethyl (cyclohexylsulfanyl)acetate
CID 998238
2-(Methylthio)benzoic acid, 4-bromophenethyl ester
CID 91724979
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate (CID 134843014) is ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate?
The InChIKey is MWSBNBHRABMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-2-19-16(18)15(12-8-10-13(17)11-9-12)20-14-6-4-3-5-7-14/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate?
ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate has a molecular weight of 351.27 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate is sourced from PubChem (CID 134843014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).