(7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite

C8H18I2N4S2 — CID 142842664

IUPAC(7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite
SMILESISN1CCNCCN(SI)CCNCC1
InChIInChI=1S/C8H18I2N4S2/c9-15-13-5-1-11-2-6-14(16-10)8-4-12-3-7-13/h11-12H,1-8H2
InChIKeyZTOGIKRKAITLMG-UHFFFAOYSA-N
MW488.20 g/mol
LogP1.78
Rot. Bonds2

About (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite

(7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite (PubChem CID 142842664) has the molecular formula C8H18I2N4S2 and a molecular weight of 488.20 g/mol. Its IUPAC name is (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite.

Molecular Properties

Compound Name(7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite
PubChem CID142842664
Molecular FormulaC8H18I2N4S2
Molecular Weight488.20 g/mol
Exact Mass487.91
IUPAC Name(7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite
SMILESISN1CCNCCN(SI)CCNCC1
InChIInChI=1S/C8H18I2N4S2/c9-15-13-5-1-11-2-6-14(16-10)8-4-12-3-7-13/h11-12H,1-8H2
InChIKeyZTOGIKRKAITLMG-UHFFFAOYSA-N
XLogP1.78
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-Diazaoctane-1,8-diaminium diiodide
CID 139084293
CID 88051997
CID 88051997
1-Sulfanyl-1,4,7,10-tetrazacyclododecane
CID 141920788
[2-[2-(Iodosulfanylamino)ethylamino]ethylamino] thiohypoiodite
CID 142608740
[4-[2-(Ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite
CID 142842657
1,7-Diiodo-1,4,7,10-tetrazacyclododecane
CID 145093394
[Bis[2-(iodosulfanylamino)ethyl]amino] thiohypoiodite
CID 145283394
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine triiodide
CID 162095559
1-Iodo-1,4,7,10,13-pentazacyclopentadecane
CID 163642472
1-Iodo-1,4,7,10-tetrazacyclododecane
CID 163701704
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]thiohydroxylamine
CID 176204596

Frequently Asked Questions

What is the IUPAC name of (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite?
The IUPAC name of (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite (CID 142842664) is (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite.
What is the SMILES notation for (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite?
The canonical SMILES for (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite is ISN1CCNCCN(SI)CCNCC1.
What is the InChIKey of (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite?
The InChIKey is ZTOGIKRKAITLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18I2N4S2/c9-15-13-5-1-11-2-6-14(16-10)8-4-12-3-7-13/h11-12H,1-8H2.
What are the key properties of (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite?
(7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite has a molecular weight of 488.20 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-iodosulfanyl-1,4,7,10-tetrazacyclododec-1-yl) thiohypoiodite is sourced from PubChem (CID 142842664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).