6-sulfonyl-1H-pyrimidine

C4H4N2O2S — CID 154036279

IUPAC6-sulfonyl-1H-pyrimidine
SMILESO=S(=O)=c1ccnc[nH]1
InChIInChI=1S/C4H4N2O2S/c7-9(8)4-1-2-5-3-6-4/h1-3H,(H,5,6)
InChIKeyKFMQZGMHNJBTRT-UHFFFAOYSA-N
MW144.16 g/mol
LogP-0.18
Rot. Bonds

About 6-sulfonyl-1H-pyrimidine

6-sulfonyl-1H-pyrimidine (PubChem CID 154036279) has the molecular formula C4H4N2O2S and a molecular weight of 144.16 g/mol. Its IUPAC name is 6-sulfonyl-1H-pyrimidine.

Molecular Properties

Compound Name6-sulfonyl-1H-pyrimidine
PubChem CID154036279
Molecular FormulaC4H4N2O2S
Molecular Weight144.16 g/mol
Exact Mass144.00
IUPAC Name6-sulfonyl-1H-pyrimidine
SMILESO=S(=O)=c1ccnc[nH]1
InChIInChI=1S/C4H4N2O2S/c7-9(8)4-1-2-5-3-6-4/h1-3H,(H,5,6)
InChIKeyKFMQZGMHNJBTRT-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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Related Compounds

1,4-Dihydropyrimidine-4-thione
CID 3978733
2-(6-sulfonyl-1H-pyrimidin-2-yl)guanidine
CID 54498940
5-deuterio-1H-pyrimidine-6-thione
CID 59374844
6-sulfonyl-1H-pyrimidin-2-amine
CID 88431488
2-methyl-6-sulfonyl-1H-pyrimidine
CID 88921755
(6-sulfonyl-1H-pyrimidin-2-yl)thiourea
CID 154224291
2-deuterio-1H-pyrimidine-6-thione
CID 155669308
1H-pyrimidine-6-thione;sulfuric acid
CID 173204844

Frequently Asked Questions

What is the IUPAC name of 6-sulfonyl-1H-pyrimidine?
The IUPAC name of 6-sulfonyl-1H-pyrimidine (CID 154036279) is 6-sulfonyl-1H-pyrimidine.
What is the SMILES notation for 6-sulfonyl-1H-pyrimidine?
The canonical SMILES for 6-sulfonyl-1H-pyrimidine is O=S(=O)=c1ccnc[nH]1.
What is the InChIKey of 6-sulfonyl-1H-pyrimidine?
The InChIKey is KFMQZGMHNJBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S/c7-9(8)4-1-2-5-3-6-4/h1-3H,(H,5,6).
What are the key properties of 6-sulfonyl-1H-pyrimidine?
6-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 6-sulfonyl-1H-pyrimidine is sourced from PubChem (CID 154036279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).