2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite

C8H9IN2S — CID 169150251

IUPAC2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite
SMILESCCCn1cc(C#CSI)cn1
InChIInChI=1S/C8H9IN2S/c1-2-4-11-7-8(6-10-11)3-5-12-9/h6-7H,2,4H2,1H3
InChIKeyBGONXFSZZJIAIG-UHFFFAOYSA-N
MW292.15 g/mol
LogP2.69
Rot. Bonds2

About 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite

2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite (PubChem CID 169150251) has the molecular formula C8H9IN2S and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite
PubChem CID169150251
Molecular FormulaC8H9IN2S
Molecular Weight292.15 g/mol
Exact Mass291.95
IUPAC Name2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite
SMILESCCCn1cc(C#CSI)cn1
InChIInChI=1S/C8H9IN2S/c1-2-4-11-7-8(6-10-11)3-5-12-9/h6-7H,2,4H2,1H3
InChIKeyBGONXFSZZJIAIG-UHFFFAOYSA-N
XLogP2.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 52.69
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'}

Analyze 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-propylpyrazol-4-yl)prop-2-yne-1-thiol
CID 169486183
2-[4-(2-trimethylsilylethynyl)pyrazol-1-yl]ethanol
CID 99962349
(1-propylpyrazol-4-yl)methanethiol
CID 103573669
2-ethyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 63895086
methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
4-nitroso-1-propylpyrazole
CID 145426566
4-butan-2-yl-1-propylpyrazole
CID 130194925
4-propoxy-1-propylpyrazole
CID 116805185
methyl-(1-propylpyrazol-4-yl)borinic acid
CID 123588068
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
1-(1-ethylpyrazol-4-yl)pent-1-yn-3-amine
CID 106225680
2-ethylsulfanyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 65127516

Frequently Asked Questions

What is the IUPAC name of 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite (CID 169150251) is 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite is CCCn1cc(C#CSI)cn1.
What is the InChIKey of 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite?
The InChIKey is BGONXFSZZJIAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2S/c1-2-4-11-7-8(6-10-11)3-5-12-9/h6-7H,2,4H2,1H3.
What are the key properties of 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite?
2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite has a molecular weight of 292.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylpyrazol-4-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 169150251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).