2-sulfinyl-1H-pyrimidine

C4H4N2OS — CID 87892229

IUPAC2-sulfinyl-1H-pyrimidine
SMILESO=S=c1nccc[nH]1
InChIInChI=1S/C4H4N2OS/c7-8-4-5-2-1-3-6-4/h1-3,5H
InChIKeyDJFSDHYITXRUPT-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.15
Rot. Bonds

About 2-sulfinyl-1H-pyrimidine

2-sulfinyl-1H-pyrimidine (PubChem CID 87892229) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 2-sulfinyl-1H-pyrimidine.

Molecular Properties

Compound Name2-sulfinyl-1H-pyrimidine
PubChem CID87892229
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name2-sulfinyl-1H-pyrimidine
SMILESO=S=c1nccc[nH]1
InChIInChI=1S/C4H4N2OS/c7-8-4-5-2-1-3-6-4/h1-3,5H
InChIKeyDJFSDHYITXRUPT-UHFFFAOYSA-N
XLogP0.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-sulfinyl-1H-pyrimidine?
The IUPAC name of 2-sulfinyl-1H-pyrimidine (CID 87892229) is 2-sulfinyl-1H-pyrimidine.
What is the SMILES notation for 2-sulfinyl-1H-pyrimidine?
The canonical SMILES for 2-sulfinyl-1H-pyrimidine is O=S=c1nccc[nH]1.
What is the InChIKey of 2-sulfinyl-1H-pyrimidine?
The InChIKey is DJFSDHYITXRUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c7-8-4-5-2-1-3-6-4/h1-3,5H.
What are the key properties of 2-sulfinyl-1H-pyrimidine?
2-sulfinyl-1H-pyrimidine has a molecular weight of 128.16 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinyl-1H-pyrimidine is sourced from PubChem (CID 87892229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).