methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate

C17H15NO2S — CID 4797129

IUPACmethyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO2S/c1-20-17(19)16-8-6-15(7-9-16)12-21-11-14-4-2-13(10-18)3-5-14/h2-9H,11-12H2,1H3
InChIKeyJEMBJLCNHXNGRG-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.78
Rot. Bonds5

About methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate

methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate (PubChem CID 4797129) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
PubChem CID4797129
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namemethyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO2S/c1-20-17(19)16-8-6-15(7-9-16)12-21-11-14-4-2-13(10-18)3-5-14/h2-9H,11-12H2,1H3
InChIKeyJEMBJLCNHXNGRG-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 84560589
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
CID 94804922
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate (CID 4797129) is methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate is COC(=O)c1ccc(CSCc2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate?
The InChIKey is JEMBJLCNHXNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-20-17(19)16-8-6-15(7-9-16)12-21-11-14-4-2-13(10-18)3-5-14/h2-9H,11-12H2,1H3.
What are the key properties of methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate?
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate has a molecular weight of 297.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate is sourced from PubChem (CID 4797129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).