benzyl 2-(2-cyanophenyl)sulfanylbenzoate

C21H15NO2S — CID 2377363

IUPACbenzyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H15NO2S/c22-14-17-10-4-6-12-19(17)25-20-13-7-5-11-18(20)21(23)24-15-16-8-2-1-3-9-16/h1-13H,15H2
InChIKeyDIXNJPLJYRTWJK-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.07
Rot. Bonds5

About benzyl 2-(2-cyanophenyl)sulfanylbenzoate

benzyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2377363) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is benzyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namebenzyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2377363
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Namebenzyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H15NO2S/c22-14-17-10-4-6-12-19(17)25-20-13-7-5-11-18(20)21(23)24-15-16-8-2-1-3-9-16/h1-13H,15H2
InChIKeyDIXNJPLJYRTWJK-UHFFFAOYSA-N
XLogP5.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832652
3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 55822092
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2462653
benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene
CID 162156911
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 4281087
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832648
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
benzyl 2-cyano-5-fluorobenzoate
CID 172648964

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of benzyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 2377363) is benzyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for benzyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for benzyl 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is DIXNJPLJYRTWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c22-14-17-10-4-6-12-19(17)25-20-13-7-5-11-18(20)21(23)24-15-16-8-2-1-3-9-16/h1-13H,15H2.
What are the key properties of benzyl 2-(2-cyanophenyl)sulfanylbenzoate?
benzyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 345.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2377363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).