ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate

C16H12BrNO2S — CID 91877262

IUPACethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(Br)ccc1Sc1ccc(C#N)cc1
InChIInChI=1S/C16H12BrNO2S/c1-2-20-16(19)14-9-12(17)5-8-15(14)21-13-6-3-11(10-18)4-7-13/h3-9H,2H2,1H3
InChIKeyYTURXEUGJFZPHH-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.65
Rot. Bonds4

About ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate

ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate (PubChem CID 91877262) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
PubChem CID91877262
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Nameethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(Br)ccc1Sc1ccc(C#N)cc1
InChIInChI=1S/C16H12BrNO2S/c1-2-20-16(19)14-9-12(17)5-8-15(14)21-13-6-3-11(10-18)4-7-13/h3-9H,2H2,1H3
InChIKeyYTURXEUGJFZPHH-UHFFFAOYSA-N
XLogP4.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate (CID 91877262) is ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate is CCOC(=O)c1cc(Br)ccc1Sc1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate?
The InChIKey is YTURXEUGJFZPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-2-20-16(19)14-9-12(17)5-8-15(14)21-13-6-3-11(10-18)4-7-13/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate?
ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate has a molecular weight of 362.25 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 91877262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).