quinazoline-4-sulfinic acid

C8H6N2O2S — CID 67245801

IUPACquinazoline-4-sulfinic acid
SMILESO=S(O)c1ncnc2ccccc12
InChIInChI=1S/C8H6N2O2S/c11-13(12)8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,11,12)
InChIKeyWXHNJYZEADKXOF-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.21
Rot. Bonds1

About quinazoline-4-sulfinic acid

quinazoline-4-sulfinic acid (PubChem CID 67245801) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is quinazoline-4-sulfinic acid.

Molecular Properties

Compound Namequinazoline-4-sulfinic acid
PubChem CID67245801
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Namequinazoline-4-sulfinic acid
SMILESO=S(O)c1ncnc2ccccc12
InChIInChI=1S/C8H6N2O2S/c11-13(12)8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,11,12)
InChIKeyWXHNJYZEADKXOF-UHFFFAOYSA-N
XLogP1.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 quinazoline-4-sulfinic acid?
The IUPAC name of quinazoline-4-sulfinic acid (CID 67245801) is quinazoline-4-sulfinic acid.
What is the SMILES notation for quinazoline-4-sulfinic acid?
The canonical SMILES for quinazoline-4-sulfinic acid is O=S(O)c1ncnc2ccccc12.
What is the InChIKey of quinazoline-4-sulfinic acid?
The InChIKey is WXHNJYZEADKXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c11-13(12)8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,11,12).
What are the key properties of quinazoline-4-sulfinic acid?
quinazoline-4-sulfinic acid has a molecular weight of 194.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinazoline-4-sulfinic acid is sourced from PubChem (CID 67245801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).