6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium

C6H8N2O3S — CID 3786467

IUPAC6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium
SMILESCc1cc(S(C)(=O)=O)nc[n+]1[O-]
InChIInChI=1S/C6H8N2O3S/c1-5-3-6(12(2,10)11)7-4-8(5)9/h3-4H,1-2H3
InChIKeyWZDWKYDUYHAGCV-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.57
Rot. Bonds1

About 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium

6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium (PubChem CID 3786467) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium
PubChem CID3786467
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium
SMILESCc1cc(S(C)(=O)=O)nc[n+]1[O-]
InChIInChI=1S/C6H8N2O3S/c1-5-3-6(12(2,10)11)7-4-8(5)9/h3-4H,1-2H3
InChIKeyWZDWKYDUYHAGCV-UHFFFAOYSA-N
XLogP-0.57
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium?
The IUPAC name of 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium (CID 3786467) is 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium?
The canonical SMILES for 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium is Cc1cc(S(C)(=O)=O)nc[n+]1[O-].
What is the InChIKey of 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium?
The InChIKey is WZDWKYDUYHAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-5-3-6(12(2,10)11)7-4-8(5)9/h3-4H,1-2H3.
What are the key properties of 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium?
6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium has a molecular weight of 188.21 g/mol, XLogP of -0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfonyl-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 3786467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).