[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite

C7H13IN2OS2 — CID 177034041

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite
SMILESCN1CCN(C(=O)CSSI)CC1
InChIInChI=1S/C7H13IN2OS2/c1-9-2-4-10(5-3-9)7(11)6-12-13-8/h2-6H2,1H3
InChIKeyDLUHIRRZSQFNFH-UHFFFAOYSA-N
MW332.23 g/mol
LogP1.49
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite

[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite (PubChem CID 177034041) has the molecular formula C7H13IN2OS2 and a molecular weight of 332.23 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite
PubChem CID177034041
Molecular FormulaC7H13IN2OS2
Molecular Weight332.23 g/mol
Exact Mass331.95
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite
SMILESCN1CCN(C(=O)CSSI)CC1
InChIInChI=1S/C7H13IN2OS2/c1-9-2-4-10(5-3-9)7(11)6-12-13-8/h2-6H2,1H3
InChIKeyDLUHIRRZSQFNFH-UHFFFAOYSA-N
XLogP1.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite (CID 177034041) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite is CN1CCN(C(=O)CSSI)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite?
The InChIKey is DLUHIRRZSQFNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IN2OS2/c1-9-2-4-10(5-3-9)7(11)6-12-13-8/h2-6H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite has a molecular weight of 332.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite is sourced from PubChem (CID 177034041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).