2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide

C12H14IN3OS — CID 139697059

IUPAC2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide
SMILESCCC#CON1CC(c2ccc[n+](C)c2)=NS1.[I-]
InChIInChI=1S/C12H14N3OS.HI/c1-3-4-8-16-15-10-12(13-17-15)11-6-5-7-14(2)9-11;/h5-7,9H,3,10H2,1-2H3;1H/q+1;/p-1
InChIKeyKUCAEDDHHRXSSS-UHFFFAOYSA-M
MW375.24 g/mol
LogP-1.51
Rot. Bonds2

About 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide

2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide (PubChem CID 139697059) has the molecular formula C12H14IN3OS and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide
PubChem CID139697059
Molecular FormulaC12H14IN3OS
Molecular Weight375.24 g/mol
Exact Mass374.99
IUPAC Name2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide
SMILESCCC#CON1CC(c2ccc[n+](C)c2)=NS1.[I-]
InChIInChI=1S/C12H14N3OS.HI/c1-3-4-8-16-15-10-12(13-17-15)11-6-5-7-14(2)9-11;/h5-7,9H,3,10H2,1-2H3;1H/q+1;/p-1
InChIKeyKUCAEDDHHRXSSS-UHFFFAOYSA-M
XLogP-1.51
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide?
The IUPAC name of 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide (CID 139697059) is 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide.
What is the SMILES notation for 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide?
The canonical SMILES for 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide is CCC#CON1CC(c2ccc[n+](C)c2)=NS1.[I-].
What is the InChIKey of 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide?
The InChIKey is KUCAEDDHHRXSSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N3OS.HI/c1-3-4-8-16-15-10-12(13-17-15)11-6-5-7-14(2)9-11;/h5-7,9H,3,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide?
2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide has a molecular weight of 375.24 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide is sourced from PubChem (CID 139697059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).