(2-phenyl-4-pyridinyl)methylsulfanyl propanoate

C15H15NO2S — CID 54169804

IUPAC(2-phenyl-4-pyridinyl)methylsulfanyl propanoate
SMILESCCC(=O)OSCc1ccnc(-c2ccccc2)c1
InChIInChI=1S/C15H15NO2S/c1-2-15(17)18-19-11-12-8-9-16-14(10-12)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyOUFHHRNYACSVOT-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.85
Rot. Bonds5

About (2-phenyl-4-pyridinyl)methylsulfanyl propanoate

(2-phenyl-4-pyridinyl)methylsulfanyl propanoate (PubChem CID 54169804) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (2-phenyl-4-pyridinyl)methylsulfanyl propanoate.

Molecular Properties

Compound Name(2-phenyl-4-pyridinyl)methylsulfanyl propanoate
PubChem CID54169804
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(2-phenyl-4-pyridinyl)methylsulfanyl propanoate
SMILESCCC(=O)OSCc1ccnc(-c2ccccc2)c1
InChIInChI=1S/C15H15NO2S/c1-2-15(17)18-19-11-12-8-9-16-14(10-12)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyOUFHHRNYACSVOT-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-4-pyridinyl)methylsulfanyl propanoate?
The IUPAC name of (2-phenyl-4-pyridinyl)methylsulfanyl propanoate (CID 54169804) is (2-phenyl-4-pyridinyl)methylsulfanyl propanoate.
What is the SMILES notation for (2-phenyl-4-pyridinyl)methylsulfanyl propanoate?
The canonical SMILES for (2-phenyl-4-pyridinyl)methylsulfanyl propanoate is CCC(=O)OSCc1ccnc(-c2ccccc2)c1.
What is the InChIKey of (2-phenyl-4-pyridinyl)methylsulfanyl propanoate?
The InChIKey is OUFHHRNYACSVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-15(17)18-19-11-12-8-9-16-14(10-12)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of (2-phenyl-4-pyridinyl)methylsulfanyl propanoate?
(2-phenyl-4-pyridinyl)methylsulfanyl propanoate has a molecular weight of 273.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-4-pyridinyl)methylsulfanyl propanoate is sourced from PubChem (CID 54169804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).