(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate

C22H17NO2S — CID 7522795

IUPAC(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESCSc1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)cc1
InChIInChI=1S/C22H17NO2S/c1-26-18-12-10-16(11-13-18)15-25-22(24)21-9-5-4-8-20(21)19-7-3-2-6-17(19)14-23/h2-13H,15H2,1H3
InChIKeyMDTLHGHBCWPGCU-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.30
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate

(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate (PubChem CID 7522795) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
PubChem CID7522795
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESCSc1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)cc1
InChIInChI=1S/C22H17NO2S/c1-26-18-12-10-16(11-13-18)15-25-22(24)21-9-5-4-8-20(21)19-7-3-2-6-17(19)14-23/h2-13H,15H2,1H3
InChIKeyMDTLHGHBCWPGCU-UHFFFAOYSA-N
XLogP5.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 8702041
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7694423
(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 55475194
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578471
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(4-methylsulfanylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 7891532
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522796

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate (CID 7522795) is (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate is CSc1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate?
The InChIKey is MDTLHGHBCWPGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-26-18-12-10-16(11-13-18)15-25-22(24)21-9-5-4-8-20(21)19-7-3-2-6-17(19)14-23/h2-13H,15H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate?
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate has a molecular weight of 359.45 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).