ethyl 3-benzylsulfanyl-4-cyanobenzoate

C17H15NO2S — CID 138520414

IUPACethyl 3-benzylsulfanyl-4-cyanobenzoate
SMILESCCOC(=O)c1ccc(C#N)c(SCc2ccccc2)c1
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)14-8-9-15(11-18)16(10-14)21-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3
InChIKeyUBPPWPFXIBZTJH-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.03
Rot. Bonds5

About ethyl 3-benzylsulfanyl-4-cyanobenzoate

ethyl 3-benzylsulfanyl-4-cyanobenzoate (PubChem CID 138520414) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-4-cyanobenzoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-4-cyanobenzoate
PubChem CID138520414
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Nameethyl 3-benzylsulfanyl-4-cyanobenzoate
SMILESCCOC(=O)c1ccc(C#N)c(SCc2ccccc2)c1
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)14-8-9-15(11-18)16(10-14)21-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3
InChIKeyUBPPWPFXIBZTJH-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

ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
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2-benzylsulfanyl-5-ethylbenzonitrile
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ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
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ethyl 4-bromo-3-thiocyanatobenzoate
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ethyl 4-cyano-3-(2-methylpropylamino)benzoate
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ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate
CID 70133266
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-4-cyanobenzoate?
The IUPAC name of ethyl 3-benzylsulfanyl-4-cyanobenzoate (CID 138520414) is ethyl 3-benzylsulfanyl-4-cyanobenzoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-4-cyanobenzoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-4-cyanobenzoate is CCOC(=O)c1ccc(C#N)c(SCc2ccccc2)c1.
What is the InChIKey of ethyl 3-benzylsulfanyl-4-cyanobenzoate?
The InChIKey is UBPPWPFXIBZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-20-17(19)14-8-9-15(11-18)16(10-14)21-12-13-6-4-3-5-7-13/h3-10H,2,12H2,1H3.
What are the key properties of ethyl 3-benzylsulfanyl-4-cyanobenzoate?
ethyl 3-benzylsulfanyl-4-cyanobenzoate 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 ethyl 3-benzylsulfanyl-4-cyanobenzoate is sourced from PubChem (CID 138520414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).