(4-methylpiperazin-1-yl)methyl thiohypoiodite

C6H13IN2S — CID 59254297

IUPAC(4-methylpiperazin-1-yl)methyl thiohypoiodite
SMILESCN1CCN(CSI)CC1
InChIInChI=1S/C6H13IN2S/c1-8-2-4-9(5-3-8)6-10-7/h2-6H2,1H3
InChIKeyWVONMYQVXORVGJ-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.27
Rot. Bonds2

About (4-methylpiperazin-1-yl)methyl thiohypoiodite

(4-methylpiperazin-1-yl)methyl thiohypoiodite (PubChem CID 59254297) has the molecular formula C6H13IN2S and a molecular weight of 272.15 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)methyl thiohypoiodite.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)methyl thiohypoiodite
PubChem CID59254297
Molecular FormulaC6H13IN2S
Molecular Weight272.15 g/mol
Exact Mass271.98
IUPAC Name(4-methylpiperazin-1-yl)methyl thiohypoiodite
SMILESCN1CCN(CSI)CC1
InChIInChI=1S/C6H13IN2S/c1-8-2-4-9(5-3-8)6-10-7/h2-6H2,1H3
InChIKeyWVONMYQVXORVGJ-UHFFFAOYSA-N
XLogP1.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)methyl thiohypoiodite?
The IUPAC name of (4-methylpiperazin-1-yl)methyl thiohypoiodite (CID 59254297) is (4-methylpiperazin-1-yl)methyl thiohypoiodite.
What is the SMILES notation for (4-methylpiperazin-1-yl)methyl thiohypoiodite?
The canonical SMILES for (4-methylpiperazin-1-yl)methyl thiohypoiodite is CN1CCN(CSI)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)methyl thiohypoiodite?
The InChIKey is WVONMYQVXORVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IN2S/c1-8-2-4-9(5-3-8)6-10-7/h2-6H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)methyl thiohypoiodite?
(4-methylpiperazin-1-yl)methyl thiohypoiodite has a molecular weight of 272.15 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)methyl thiohypoiodite is sourced from PubChem (CID 59254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).