2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium

C12H10ClNOS — CID 501226

IUPAC2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C12H10ClNOS/c13-11-7-4-8-14(15)12(11)16-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyQWULWZYKQJNGBE-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.27
Rot. Bonds3

About 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium

2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium (PubChem CID 501226) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium
PubChem CID501226
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC Name2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C12H10ClNOS/c13-11-7-4-8-14(15)12(11)16-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyQWULWZYKQJNGBE-UHFFFAOYSA-N
XLogP3.27
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium?
The IUPAC name of 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium (CID 501226) is 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium?
The canonical SMILES for 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium is [O-][n+]1cccc(Cl)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium?
The InChIKey is QWULWZYKQJNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS/c13-11-7-4-8-14(15)12(11)16-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium?
2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium has a molecular weight of 251.74 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-chloro-1-oxidopyridin-1-ium is sourced from PubChem (CID 501226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).