benzyl 2-methylsulfanylpyridine-3-carboxylate

C14H13NO2S — CID 2357907

IUPACbenzyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccccc1
InChIInChI=1S/C14H13NO2S/c1-18-13-12(8-5-9-15-13)14(16)17-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyYSBIZTXPVGEISV-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.16
Rot. Bonds4

About benzyl 2-methylsulfanylpyridine-3-carboxylate

benzyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2357907) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is benzyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2357907
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namebenzyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccccc1
InChIInChI=1S/C14H13NO2S/c1-18-13-12(8-5-9-15-13)14(16)17-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyYSBIZTXPVGEISV-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of benzyl 2-methylsulfanylpyridine-3-carboxylate (CID 2357907) is benzyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for benzyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for benzyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is YSBIZTXPVGEISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-18-13-12(8-5-9-15-13)14(16)17-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of benzyl 2-methylsulfanylpyridine-3-carboxylate?
benzyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2357907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).