3-hydroxy-1-(2-phenylethyl)pyridine-2-thione

C13H13NOS — CID 46196638

IUPAC3-hydroxy-1-(2-phenylethyl)pyridine-2-thione
SMILESOc1cccn(CCc2ccccc2)c1=S
InChIInChI=1S/C13H13NOS/c15-12-7-4-9-14(13(12)16)10-8-11-5-2-1-3-6-11/h1-7,9,15H,8,10H2
InChIKeyAHEBLSNWXZRVMN-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.17
Rot. Bonds3

About 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione

3-hydroxy-1-(2-phenylethyl)pyridine-2-thione (PubChem CID 46196638) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-(2-phenylethyl)pyridine-2-thione
PubChem CID46196638
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name3-hydroxy-1-(2-phenylethyl)pyridine-2-thione
SMILESOc1cccn(CCc2ccccc2)c1=S
InChIInChI=1S/C13H13NOS/c15-12-7-4-9-14(13(12)16)10-8-11-5-2-1-3-6-11/h1-7,9,15H,8,10H2
InChIKeyAHEBLSNWXZRVMN-UHFFFAOYSA-N
XLogP3.17
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione?
The IUPAC name of 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione (CID 46196638) is 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione.
What is the SMILES notation for 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione?
The canonical SMILES for 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione is Oc1cccn(CCc2ccccc2)c1=S.
What is the InChIKey of 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione?
The InChIKey is AHEBLSNWXZRVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c15-12-7-4-9-14(13(12)16)10-8-11-5-2-1-3-6-11/h1-7,9,15H,8,10H2.
What are the key properties of 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione?
3-hydroxy-1-(2-phenylethyl)pyridine-2-thione has a molecular weight of 231.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-phenylethyl)pyridine-2-thione is sourced from PubChem (CID 46196638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).