2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium

C12H9Cl2NOS2 — CID 57197792

IUPAC2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NOS2/c13-10-5-4-9(7-11(10)14)8-17-18-12-3-1-2-6-15(12)16/h1-7H,8H2
InChIKeyVWZORMGTJCVNMS-UHFFFAOYSA-N
MW318.25 g/mol
LogP4.57
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium

2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium (PubChem CID 57197792) has the molecular formula C12H9Cl2NOS2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium
PubChem CID57197792
Molecular FormulaC12H9Cl2NOS2
Molecular Weight318.25 g/mol
Exact Mass316.95
IUPAC Name2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NOS2/c13-10-5-4-9(7-11(10)14)8-17-18-12-3-1-2-6-15(12)16/h1-7H,8H2
InChIKeyVWZORMGTJCVNMS-UHFFFAOYSA-N
XLogP4.57
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium (CID 57197792) is 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium is [O-][n+]1ccccc1SSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is VWZORMGTJCVNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NOS2/c13-10-5-4-9(7-11(10)14)8-17-18-12-3-1-2-6-15(12)16/h1-7H,8H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium?
2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 318.25 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyldisulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 57197792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).