ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate

C17H17BrO2S — CID 51349996

IUPACethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C17H17BrO2S/c1-2-20-17(19)16(18)14-10-8-13(9-11-14)12-21-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3
InChIKeyLQRRORZTKOLANS-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.98
Rot. Bonds6

About ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate

ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate (PubChem CID 51349996) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate
PubChem CID51349996
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Nameethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C17H17BrO2S/c1-2-20-17(19)16(18)14-10-8-13(9-11-14)12-21-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3
InChIKeyLQRRORZTKOLANS-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552
Ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate
CID 90947724
Methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 160621454
Methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 175604379
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189
Ethyl 4-methylphenyl(phenylsulfonyl)acetate
CID 11186213
Ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate
CID 11346704
Ethyl phenyl(phenylsulfonyl)acetate
CID 13570522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate?
The IUPAC name of ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate (CID 51349996) is ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate is CCOC(=O)C(Br)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate?
The InChIKey is LQRRORZTKOLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c1-2-20-17(19)16(18)14-10-8-13(9-11-14)12-21-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate?
ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate has a molecular weight of 365.29 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[4-(phenylsulfanylmethyl)phenyl]acetate is sourced from PubChem (CID 51349996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).