2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium

C9H13NOS2 — CID 13386159

IUPAC2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium
SMILESCC(C)(C)SSc1cccc[n+]1[O-]
InChIInChI=1S/C9H13NOS2/c1-9(2,3)13-12-8-6-4-5-7-10(8)11/h4-7H,1-3H3
InChIKeyPRSLWGHCLYRSMT-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.86
Rot. Bonds2

About 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium

2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium (PubChem CID 13386159) has the molecular formula C9H13NOS2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium
PubChem CID13386159
Molecular FormulaC9H13NOS2
Molecular Weight215.34 g/mol
Exact Mass215.04
IUPAC Name2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium
SMILESCC(C)(C)SSc1cccc[n+]1[O-]
InChIInChI=1S/C9H13NOS2/c1-9(2,3)13-12-8-6-4-5-7-10(8)11/h4-7H,1-3H3
InChIKeyPRSLWGHCLYRSMT-UHFFFAOYSA-N
XLogP2.86
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.86
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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Related Compounds

CID 26041
CID 26041
CID 3109
CID 3109
CID 65093
CID 65093
CID 12753
CID 12753
CID 75846
CID 75846
CID 13857
CID 13857
CID 13858
CID 13858
CID 13386157
CID 13386157
CID 135532295
CID 135532295
CID 27691
CID 27691
CID 29076
CID 29076
CID 45267926
CID 45267926

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium (CID 13386159) is 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium is CC(C)(C)SSc1cccc[n+]1[O-].
What is the InChIKey of 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium?
The InChIKey is PRSLWGHCLYRSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS2/c1-9(2,3)13-12-8-6-4-5-7-10(8)11/h4-7H,1-3H3.
What are the key properties of 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium?
2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium has a molecular weight of 215.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 13386159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).