[1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate

C16H13BrO3S — CID 134955560

IUPAC[1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
SMILESCC(=O)OC(Sc1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13BrO3S/c1-11(18)20-16(15(19)12-5-3-2-4-6-12)21-14-9-7-13(17)8-10-14/h2-10,16H,1H3
InChIKeyHMCYNXZGZZUSDH-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.31
Rot. Bonds5

About [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate

[1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate (PubChem CID 134955560) has the molecular formula C16H13BrO3S and a molecular weight of 365.25 g/mol. Its IUPAC name is [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate.

Molecular Properties

Compound Name[1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
PubChem CID134955560
Molecular FormulaC16H13BrO3S
Molecular Weight365.25 g/mol
Exact Mass363.98
IUPAC Name[1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
SMILESCC(=O)OC(Sc1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13BrO3S/c1-11(18)20-16(15(19)12-5-3-2-4-6-12)21-14-9-7-13(17)8-10-14/h2-10,16H,1H3
InChIKeyHMCYNXZGZZUSDH-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.31
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-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 146164907
[2-(4-Bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate
CID 2728557
(2-Oxo-2-phenyl-1-phenylsulfanylethyl) acetate
CID 13068881
2-Methoxy-1-phenyl-2-(phenylsulfanyl)ethan-1-one
CID 12935811
[2-(2-Fluorophenyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379120
2-(4-Bromophenyl)-2-oxoethyl (cyclohexylsulfanyl)acetate
CID 998238
2-Oxo-2-phenylethyl 3-[(4-bromophenyl)sulfonyl]propanoate
CID 2268838
Ethyl alpha-oxo-4-(phenylthio)benzeneacetate
CID 21421392
[1-(4-Methylphenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
CID 13068880
Ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
CID 134843014
2-Methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one
CID 139087154
2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one
CID 139088856

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
The IUPAC name of [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate (CID 134955560) is [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate.
What is the SMILES notation for [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
The canonical SMILES for [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate is CC(=O)OC(Sc1ccc(Br)cc1)C(=O)c1ccccc1.
What is the InChIKey of [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
The InChIKey is HMCYNXZGZZUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3S/c1-11(18)20-16(15(19)12-5-3-2-4-6-12)21-14-9-7-13(17)8-10-14/h2-10,16H,1H3.
What are the key properties of [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate?
[1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate has a molecular weight of 365.25 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate is sourced from PubChem (CID 134955560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).