2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite

C6H4INS2 — CID 155462373

IUPAC2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite
SMILESCc1csc(C#CSI)n1
InChIInChI=1S/C6H4INS2/c1-5-4-9-6(8-5)2-3-10-7/h4H,1H3
InChIKeyBSBCSMHJJCEMAB-UHFFFAOYSA-N
MW281.14 g/mol
LogP2.84
Rot. Bonds

About 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite

2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite (PubChem CID 155462373) has the molecular formula C6H4INS2 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite
PubChem CID155462373
Molecular FormulaC6H4INS2
Molecular Weight281.14 g/mol
Exact Mass280.88
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite
SMILESCc1csc(C#CSI)n1
InChIInChI=1S/C6H4INS2/c1-5-4-9-6(8-5)2-3-10-7/h4H,1H3
InChIKeyBSBCSMHJJCEMAB-UHFFFAOYSA-N
XLogP2.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropylethynyl)-4-methyl-1,3-thiazole
CID 122242615
4-methyl-2-pent-1-ynyl-1,3-thiazole
CID 59571079
2-(2-isocyanatoethyl)-4-methyl-1,3-thiazole
CID 63240261
ethane;(4-methyl-1,3-thiazol-2-yl)methanol
CID 144707130
4-methyl-1,3-thiazol-2-amine;dihydrochloride
CID 87626101
N-[bis(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 104771044
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551348
3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butan-2-ol
CID 103773263
3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide
CID 130643691
4-methyl-N-propan-2-yl-1,3-thiazol-2-amine
CID 841733
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 79400180
4-methyl-2-(3-phenylprop-2-ynyl)-1,3-thiazole
CID 138979346

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite (CID 155462373) is 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite is Cc1csc(C#CSI)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite?
The InChIKey is BSBCSMHJJCEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4INS2/c1-5-4-9-6(8-5)2-3-10-7/h4H,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite?
2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite has a molecular weight of 281.14 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 155462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).