(2-phenyl-4-pyridinyl)methylsulfanyl pentanoate

C17H19NO2S — CID 54461994

IUPAC(2-phenyl-4-pyridinyl)methylsulfanyl pentanoate
SMILESCCCCC(=O)OSCc1ccnc(-c2ccccc2)c1
InChIInChI=1S/C17H19NO2S/c1-2-3-9-17(19)20-21-13-14-10-11-18-16(12-14)15-7-5-4-6-8-15/h4-8,10-12H,2-3,9,13H2,1H3
InChIKeyXCGAAIHPHCVJGA-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.63
Rot. Bonds7

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

(2-phenyl-4-pyridinyl)methylsulfanyl pentanoate (PubChem CID 54461994) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate.

Molecular Properties

Compound Name(2-phenyl-4-pyridinyl)methylsulfanyl pentanoate
PubChem CID54461994
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(2-phenyl-4-pyridinyl)methylsulfanyl pentanoate
SMILESCCCCC(=O)OSCc1ccnc(-c2ccccc2)c1
InChIInChI=1S/C17H19NO2S/c1-2-3-9-17(19)20-21-13-14-10-11-18-16(12-14)15-7-5-4-6-8-15/h4-8,10-12H,2-3,9,13H2,1H3
InChIKeyXCGAAIHPHCVJGA-UHFFFAOYSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.63
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 pentanoate?
The IUPAC name of (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate (CID 54461994) is (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate.
What is the SMILES notation for (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate?
The canonical SMILES for (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate is CCCCC(=O)OSCc1ccnc(-c2ccccc2)c1.
What is the InChIKey of (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate?
The InChIKey is XCGAAIHPHCVJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-3-9-17(19)20-21-13-14-10-11-18-16(12-14)15-7-5-4-6-8-15/h4-8,10-12H,2-3,9,13H2,1H3.
What are the key properties of (2-phenyl-4-pyridinyl)methylsulfanyl pentanoate?
(2-phenyl-4-pyridinyl)methylsulfanyl pentanoate has a molecular weight of 301.41 g/mol, XLogP of 4.63, 7 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 pentanoate is sourced from PubChem (CID 54461994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).