(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate

C17H15NO2S — CID 8658159

IUPAC(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO2S/c1-2-21-16-6-4-3-5-15(16)17(19)20-12-14-9-7-13(11-18)8-10-14/h3-10H,2,12H2,1H3
InChIKeyNDCBCWCDECYGCE-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.03
Rot. Bonds5

About (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate

(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate (PubChem CID 8658159) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
PubChem CID8658159
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO2S/c1-2-21-16-6-4-3-5-15(16)17(19)20-12-14-9-7-13(11-18)8-10-14/h3-10H,2,12H2,1H3
InChIKeyNDCBCWCDECYGCE-UHFFFAOYSA-N
XLogP4.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11916149
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate (CID 8658159) is (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate?
The InChIKey is NDCBCWCDECYGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-21-16-6-4-3-5-15(16)17(19)20-12-14-9-7-13(11-18)8-10-14/h3-10H,2,12H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate?
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8658159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).