2-sulfonyl-1H-pyrimidine

C4H4N2O2S — CID 18369498

IUPAC2-sulfonyl-1H-pyrimidine
SMILESO=S(=O)=c1nccc[nH]1
InChIInChI=1S/C4H4N2O2S/c7-9(8)4-5-2-1-3-6-4/h1-3,5H
InChIKeyIWEPSGGZINUNSM-UHFFFAOYSA-N
MW144.16 g/mol
LogP-0.18
Rot. Bonds

About 2-sulfonyl-1H-pyrimidine

2-sulfonyl-1H-pyrimidine (PubChem CID 18369498) has the molecular formula C4H4N2O2S and a molecular weight of 144.16 g/mol. Its IUPAC name is 2-sulfonyl-1H-pyrimidine.

Molecular Properties

Compound Name2-sulfonyl-1H-pyrimidine
PubChem CID18369498
Molecular FormulaC4H4N2O2S
Molecular Weight144.16 g/mol
Exact Mass144.00
IUPAC Name2-sulfonyl-1H-pyrimidine
SMILESO=S(=O)=c1nccc[nH]1
InChIInChI=1S/C4H4N2O2S/c7-9(8)4-5-2-1-3-6-4/h1-3,5H
InChIKeyIWEPSGGZINUNSM-UHFFFAOYSA-N
XLogP-0.18
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonyl-1H-pyrimidine?
The IUPAC name of 2-sulfonyl-1H-pyrimidine (CID 18369498) is 2-sulfonyl-1H-pyrimidine.
What is the SMILES notation for 2-sulfonyl-1H-pyrimidine?
The canonical SMILES for 2-sulfonyl-1H-pyrimidine is O=S(=O)=c1nccc[nH]1.
What is the InChIKey of 2-sulfonyl-1H-pyrimidine?
The InChIKey is IWEPSGGZINUNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S/c7-9(8)4-5-2-1-3-6-4/h1-3,5H.
What are the key properties of 2-sulfonyl-1H-pyrimidine?
2-sulfonyl-1H-pyrimidine has a molecular weight of 144.16 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonyl-1H-pyrimidine is sourced from PubChem (CID 18369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).