2-(3,4-dichlorophenyl)ethynyl thiohypoiodite

C8H3Cl2IS — CID 134179440

IUPAC2-(3,4-dichlorophenyl)ethynyl thiohypoiodite
SMILESClc1ccc(C#CSI)cc1Cl
InChIInChI=1S/C8H3Cl2IS/c9-7-2-1-6(3-4-12-11)5-8(7)10/h1-2,5H
InChIKeyATBSJIJOBQJQNY-UHFFFAOYSA-N
MW328.99 g/mol
LogP4.39
Rot. Bonds

About 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite

2-(3,4-dichlorophenyl)ethynyl thiohypoiodite (PubChem CID 134179440) has the molecular formula C8H3Cl2IS and a molecular weight of 328.99 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)ethynyl thiohypoiodite
PubChem CID134179440
Molecular FormulaC8H3Cl2IS
Molecular Weight328.99 g/mol
Exact Mass327.84
IUPAC Name2-(3,4-dichlorophenyl)ethynyl thiohypoiodite
SMILESClc1ccc(C#CSI)cc1Cl
InChIInChI=1S/C8H3Cl2IS/c9-7-2-1-6(3-4-12-11)5-8(7)10/h1-2,5H
InChIKeyATBSJIJOBQJQNY-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.99
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 56958304
2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite
CID 162381959
2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite
CID 177207854
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
2-(5-chloro-2-pyridinyl)ethynyl thiohypoiodite
CID 146230258
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite
CID 143999673
2-(2-aminopyrimidin-5-yl)ethynyl thiohypoiodite
CID 153387426
2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite
CID 174168863
(3,4-dichlorophenyl) hypoiodite
CID 142013696
1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
CID 146002871

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite?
The IUPAC name of 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite (CID 134179440) is 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite is Clc1ccc(C#CSI)cc1Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite?
The InChIKey is ATBSJIJOBQJQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2IS/c9-7-2-1-6(3-4-12-11)5-8(7)10/h1-2,5H.
What are the key properties of 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite?
2-(3,4-dichlorophenyl)ethynyl thiohypoiodite has a molecular weight of 328.99 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)ethynyl thiohypoiodite is sourced from PubChem (CID 134179440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).