1,3,5-triazin-2-yl sulfite

C3H2N3O3S- — CID 57266637

IUPAC1,3,5-triazin-2-yl sulfite
SMILESO=S([O-])Oc1ncncn1
InChIInChI=1S/C3H3N3O3S/c7-10(8)9-3-5-1-4-2-6-3/h1-2H,(H,7,8)/p-1
InChIKeyNEOOKDZOURHJIW-UHFFFAOYSA-M
MW160.13 g/mol
LogP-0.96
Rot. Bonds2

About 1,3,5-triazin-2-yl sulfite

1,3,5-triazin-2-yl sulfite (PubChem CID 57266637) has the molecular formula C3H2N3O3S- and a molecular weight of 160.13 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl sulfite.

Molecular Properties

Compound Name1,3,5-triazin-2-yl sulfite
PubChem CID57266637
Molecular FormulaC3H2N3O3S-
Molecular Weight160.13 g/mol
Exact Mass159.98
IUPAC Name1,3,5-triazin-2-yl sulfite
SMILESO=S([O-])Oc1ncncn1
InChIInChI=1S/C3H3N3O3S/c7-10(8)9-3-5-1-4-2-6-3/h1-2H,(H,7,8)/p-1
InChIKeyNEOOKDZOURHJIW-UHFFFAOYSA-M
XLogP-0.96
TPSA88.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl sulfite?
The IUPAC name of 1,3,5-triazin-2-yl sulfite (CID 57266637) is 1,3,5-triazin-2-yl sulfite.
What is the SMILES notation for 1,3,5-triazin-2-yl sulfite?
The canonical SMILES for 1,3,5-triazin-2-yl sulfite is O=S([O-])Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl sulfite?
The InChIKey is NEOOKDZOURHJIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H3N3O3S/c7-10(8)9-3-5-1-4-2-6-3/h1-2H,(H,7,8)/p-1.
What are the key properties of 1,3,5-triazin-2-yl sulfite?
1,3,5-triazin-2-yl sulfite has a molecular weight of 160.13 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl sulfite is sourced from PubChem (CID 57266637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).