ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate

C18H17NO2S — CID 94804922

IUPACethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSCc2ccccc2C#N)cc1
InChIInChI=1S/C18H17NO2S/c1-2-21-18(20)15-9-7-14(8-10-15)12-22-13-17-6-4-3-5-16(17)11-19/h3-10H,2,12-13H2,1H3
InChIKeyWDKSYLJEAALAPD-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.17
Rot. Bonds6

About ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate

ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate (PubChem CID 94804922) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
PubChem CID94804922
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Nameethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSCc2ccccc2C#N)cc1
InChIInChI=1S/C18H17NO2S/c1-2-21-18(20)15-9-7-14(8-10-15)12-22-13-17-6-4-3-5-16(17)11-19/h3-10H,2,12-13H2,1H3
InChIKeyWDKSYLJEAALAPD-UHFFFAOYSA-N
XLogP4.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
CID 71628583
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
propyl 4-(cyanomethylsulfanylmethyl)benzoate
CID 82531804
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
CID 94804911
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate (CID 94804922) is ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSCc2ccccc2C#N)cc1.
What is the InChIKey of ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate?
The InChIKey is WDKSYLJEAALAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-21-18(20)15-9-7-14(8-10-15)12-22-13-17-6-4-3-5-16(17)11-19/h3-10H,2,12-13H2,1H3.
What are the key properties of ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate?
ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate has a molecular weight of 311.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate is sourced from PubChem (CID 94804922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).