2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium

C20H15NOS — CID 22054773

IUPAC2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H15NOS/c22-21-12-6-5-11-20(21)23-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-13H,14H2
InChIKeySYJUOHGQCLMPPY-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.92
Rot. Bonds3

About 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium

2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium (PubChem CID 22054773) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium
PubChem CID22054773
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H15NOS/c22-21-12-6-5-11-20(21)23-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-13H,14H2
InChIKeySYJUOHGQCLMPPY-UHFFFAOYSA-N
XLogP4.92
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium (CID 22054773) is 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium is [O-][n+]1ccccc1SCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium?
The InChIKey is SYJUOHGQCLMPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c22-21-12-6-5-11-20(21)23-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-13H,14H2.
What are the key properties of 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium?
2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium has a molecular weight of 317.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 22054773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).