[5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid

C10H17N3O2S2 — CID 71100361

IUPAC[5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid
SMILESCC1CC(C)CN(c2nc(CS(=O)O)ns2)C1
InChIInChI=1S/C10H17N3O2S2/c1-7-3-8(2)5-13(4-7)10-11-9(12-16-10)6-17(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyXVHGYTHIEIOLLI-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.74
Rot. Bonds3

About [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid

[5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid (PubChem CID 71100361) has the molecular formula C10H17N3O2S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid.

Molecular Properties

Compound Name[5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid
PubChem CID71100361
Molecular FormulaC10H17N3O2S2
Molecular Weight275.40 g/mol
Exact Mass275.08
IUPAC Name[5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid
SMILESCC1CC(C)CN(c2nc(CS(=O)O)ns2)C1
InChIInChI=1S/C10H17N3O2S2/c1-7-3-8(2)5-13(4-7)10-11-9(12-16-10)6-17(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyXVHGYTHIEIOLLI-UHFFFAOYSA-N
XLogP1.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid?
The IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid (CID 71100361) is [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid.
What is the SMILES notation for [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid?
The canonical SMILES for [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid is CC1CC(C)CN(c2nc(CS(=O)O)ns2)C1.
What is the InChIKey of [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid?
The InChIKey is XVHGYTHIEIOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S2/c1-7-3-8(2)5-13(4-7)10-11-9(12-16-10)6-17(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid?
[5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid has a molecular weight of 275.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-yl]methanesulfinic acid is sourced from PubChem (CID 71100361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).