pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate

C15H15NO2S — CID 86977046

IUPACpyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCc2ccccn2)cc1
InChIInChI=1S/C15H15NO2S/c1-19-11-12-5-7-13(8-6-12)15(17)18-10-14-4-2-3-9-16-14/h2-9H,10-11H2,1H3
InChIKeyZZBJBWKYVFVPMH-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.30
Rot. Bonds5

About pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate

pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate (PubChem CID 86977046) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
PubChem CID86977046
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namepyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCc2ccccn2)cc1
InChIInChI=1S/C15H15NO2S/c1-19-11-12-5-7-13(8-6-12)15(17)18-10-14-4-2-3-9-16-14/h2-9H,10-11H2,1H3
InChIKeyZZBJBWKYVFVPMH-UHFFFAOYSA-N
XLogP3.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-2-ylmethyl 4-(pyrazol-1-ylmethyl)benzoate
CID 46562089
4-(methylsulfanylmethyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709365
N'-[4-(methylsulfanylmethyl)benzoyl]pyridine-2-carbohydrazide
CID 9331191
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate (CID 86977046) is pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate is CSCc1ccc(C(=O)OCc2ccccn2)cc1.
What is the InChIKey of pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate?
The InChIKey is ZZBJBWKYVFVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-19-11-12-5-7-13(8-6-12)15(17)18-10-14-4-2-3-9-16-14/h2-9H,10-11H2,1H3.
What are the key properties of pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate?
pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate has a molecular weight of 273.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 86977046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).