3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid

C9H14N2O3S2 — CID 21043248

IUPAC3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid
SMILESCc1cnc(SCCCS(=O)(=O)O)nc1C
InChIInChI=1S/C9H14N2O3S2/c1-7-6-10-9(11-8(7)2)15-4-3-5-16(12,13)14/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyZYRYCENTZVGNOM-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.46
Rot. Bonds5

About 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid

3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid (PubChem CID 21043248) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid
PubChem CID21043248
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid
SMILESCc1cnc(SCCCS(=O)(=O)O)nc1C
InChIInChI=1S/C9H14N2O3S2/c1-7-6-10-9(11-8(7)2)15-4-3-5-16(12,13)14/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyZYRYCENTZVGNOM-UHFFFAOYSA-N
XLogP1.46
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid (CID 21043248) is 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid is Cc1cnc(SCCCS(=O)(=O)O)nc1C.
What is the InChIKey of 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid?
The InChIKey is ZYRYCENTZVGNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-7-6-10-9(11-8(7)2)15-4-3-5-16(12,13)14/h6H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid?
3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid has a molecular weight of 262.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 21043248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).