oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium

C8H11NOPS+ — CID 175332241

IUPACoxo(3-pyridin-2-ylsulfanylpropyl)phosphanium
SMILESO=[PH+]CCCSc1ccccn1
InChIInChI=1S/C8H10NOPS/c10-11-6-3-7-12-8-4-1-2-5-9-8/h1-2,4-5H,3,6-7H2/p+1
InChIKeyBEMKLUNXYQVRNM-UHFFFAOYSA-O
MW200.22 g/mol
LogP2.59
Rot. Bonds5

About oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium

oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium (PubChem CID 175332241) has the molecular formula C8H11NOPS+ and a molecular weight of 200.22 g/mol. Its IUPAC name is oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium.

Molecular Properties

Compound Nameoxo(3-pyridin-2-ylsulfanylpropyl)phosphanium
PubChem CID175332241
Molecular FormulaC8H11NOPS+
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Nameoxo(3-pyridin-2-ylsulfanylpropyl)phosphanium
SMILESO=[PH+]CCCSc1ccccn1
InChIInChI=1S/C8H10NOPS/c10-11-6-3-7-12-8-4-1-2-5-9-8/h1-2,4-5H,3,6-7H2/p+1
InChIKeyBEMKLUNXYQVRNM-UHFFFAOYSA-O
XLogP2.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium?
The IUPAC name of oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium (CID 175332241) is oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium.
What is the SMILES notation for oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium?
The canonical SMILES for oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium is O=[PH+]CCCSc1ccccn1.
What is the InChIKey of oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium?
The InChIKey is BEMKLUNXYQVRNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10NOPS/c10-11-6-3-7-12-8-4-1-2-5-9-8/h1-2,4-5H,3,6-7H2/p+1.
What are the key properties of oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium?
oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium has a molecular weight of 200.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium is sourced from PubChem (CID 175332241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).