2-pyridin-2-ylsulfanylethyl benzoate

C14H13NO2S — CID 2801149

IUPAC2-pyridin-2-ylsulfanylethyl benzoate
SMILESO=C(OCCSc1ccccn1)c1ccccc1
InChIInChI=1S/C14H13NO2S/c16-14(12-6-2-1-3-7-12)17-10-11-18-13-8-4-5-9-15-13/h1-9H,10-11H2
InChIKeyUDTWJZYGGARKSQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.03
Rot. Bonds5

About 2-pyridin-2-ylsulfanylethyl benzoate

2-pyridin-2-ylsulfanylethyl benzoate (PubChem CID 2801149) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanylethyl benzoate.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanylethyl benzoate
PubChem CID2801149
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-pyridin-2-ylsulfanylethyl benzoate
SMILESO=C(OCCSc1ccccn1)c1ccccc1
InChIInChI=1S/C14H13NO2S/c16-14(12-6-2-1-3-7-12)17-10-11-18-13-8-4-5-9-15-13/h1-9H,10-11H2
InChIKeyUDTWJZYGGARKSQ-UHFFFAOYSA-N
XLogP3.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanylethyl benzoate?
The IUPAC name of 2-pyridin-2-ylsulfanylethyl benzoate (CID 2801149) is 2-pyridin-2-ylsulfanylethyl benzoate.
What is the SMILES notation for 2-pyridin-2-ylsulfanylethyl benzoate?
The canonical SMILES for 2-pyridin-2-ylsulfanylethyl benzoate is O=C(OCCSc1ccccn1)c1ccccc1.
What is the InChIKey of 2-pyridin-2-ylsulfanylethyl benzoate?
The InChIKey is UDTWJZYGGARKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(12-6-2-1-3-7-12)17-10-11-18-13-8-4-5-9-15-13/h1-9H,10-11H2.
What are the key properties of 2-pyridin-2-ylsulfanylethyl benzoate?
2-pyridin-2-ylsulfanylethyl benzoate has a molecular weight of 259.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanylethyl benzoate is sourced from PubChem (CID 2801149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).