1,4,5,6-tetrahydropyrimidine-2-sulfonic acid

C4H8N2O3S — CID 86163319

IUPAC1,4,5,6-tetrahydropyrimidine-2-sulfonic acid
SMILESO=S(=O)(O)C1=NCCCN1
InChIInChI=1S/C4H8N2O3S/c7-10(8,9)4-5-2-1-3-6-4/h1-3H2,(H,5,6)(H,7,8,9)
InChIKeyZXLPXHKLTMTEDH-UHFFFAOYSA-N
MW164.19 g/mol
LogP-0.78
Rot. Bonds

About 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid

1,4,5,6-tetrahydropyrimidine-2-sulfonic acid (PubChem CID 86163319) has the molecular formula C4H8N2O3S and a molecular weight of 164.19 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidine-2-sulfonic acid
PubChem CID86163319
Molecular FormulaC4H8N2O3S
Molecular Weight164.19 g/mol
Exact Mass164.03
IUPAC Name1,4,5,6-tetrahydropyrimidine-2-sulfonic acid
SMILESO=S(=O)(O)C1=NCCCN1
InChIInChI=1S/C4H8N2O3S/c7-10(8,9)4-5-2-1-3-6-4/h1-3H2,(H,5,6)(H,7,8,9)
InChIKeyZXLPXHKLTMTEDH-UHFFFAOYSA-N
XLogP-0.78
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid?
The IUPAC name of 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid (CID 86163319) is 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid is O=S(=O)(O)C1=NCCCN1.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid?
The InChIKey is ZXLPXHKLTMTEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O3S/c7-10(8,9)4-5-2-1-3-6-4/h1-3H2,(H,5,6)(H,7,8,9).
What are the key properties of 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid?
1,4,5,6-tetrahydropyrimidine-2-sulfonic acid has a molecular weight of 164.19 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidine-2-sulfonic acid is sourced from PubChem (CID 86163319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).