2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate

C16H15BrO2S — CID 91724979

IUPAC2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c1-20-15-5-3-2-4-14(15)16(18)19-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3
InChIKeyNYKVGYIBLDHIQJ-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.57
Rot. Bonds5

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

2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate (PubChem CID 91724979) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate
PubChem CID91724979
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c1-20-15-5-3-2-4-14(15)16(18)19-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3
InChIKeyNYKVGYIBLDHIQJ-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 4-bromobenzoate
CID 603177
4-Bromobenzyl benzoate
CID 44587066
(2-Ethoxycarbonylphenyl)-octadecyl-propylsulfanium
CID 4581100
Methyl 4-(4-bromophenyl)thiophene-2-carboxylate
CID 2759829
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate
CID 52920580
(Z)-2-(2-ethoxycarbonyl-vinylsulfanyl)-benzoic acid methyl ester
CID 46906488
2-{[(4-Bromophenyl)methyl]sulfanyl}benzoic acid
CID 3584842
Ethyl 6-bromo-1-benzothiophene-2-carboxylate
CID 13567982
Methyl 4-bromo-2-mercaptobenzoate
CID 16656129
Methyl 4-bromo-2-(methylsulfonyl)benzoate
CID 53393139
Methyl 4-bromo-2-[(dimethylcarbamoyl)sulfanyl]benzoate
CID 59750326
Methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate
CID 10907130

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate?
The IUPAC name of 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate (CID 91724979) is 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate.
What is the SMILES notation for 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate?
The canonical SMILES for 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate?
The InChIKey is NYKVGYIBLDHIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-20-15-5-3-2-4-14(15)16(18)19-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate?
2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate has a molecular weight of 351.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 91724979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).