2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium

C7H9NOS3 — CID 45267926

IUPAC2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium
SMILESCSCSSc1cccc[n+]1[O-]
InChIInChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKeyMUHWXZGNCHKLDY-UHFFFAOYSA-N
MW219.36 g/mol
LogP2.38
Rot. Bonds4

About 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium

2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium (PubChem CID 45267926) has the molecular formula C7H9NOS3 and a molecular weight of 219.36 g/mol. Its IUPAC name is 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium
PubChem CID45267926
Molecular FormulaC7H9NOS3
Molecular Weight219.36 g/mol
Exact Mass218.98
IUPAC Name2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium
SMILESCSCSSc1cccc[n+]1[O-]
InChIInChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKeyMUHWXZGNCHKLDY-UHFFFAOYSA-N
XLogP2.38
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium (CID 45267926) is 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium is CSCSSc1cccc[n+]1[O-].
What is the InChIKey of 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium?
The InChIKey is MUHWXZGNCHKLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3.
What are the key properties of 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium?
2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium has a molecular weight of 219.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 45267926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).