ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite

C17H22BIO3S — CID 176998545

IUPACethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite
SMILESCC.CC1(C)OB(c2cccc(C#CSI)c2C=O)OC1(C)C
InChIInChI=1S/C15H16BIO3S.C2H6/c1-14(2)15(3,4)20-16(19-14)13-7-5-6-11(8-9-21-17)12(13)10-18;1-2/h5-7,10H,1-4H3;1-2H3
InChIKeyIRGFXJAMBCDZPV-UHFFFAOYSA-N
MW444.14 g/mol
LogP4.22
Rot. Bonds2

About ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite

ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite (PubChem CID 176998545) has the molecular formula C17H22BIO3S and a molecular weight of 444.14 g/mol. Its IUPAC name is ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Nameethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite
PubChem CID176998545
Molecular FormulaC17H22BIO3S
Molecular Weight444.14 g/mol
Exact Mass444.04
IUPAC Nameethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite
SMILESCC.CC1(C)OB(c2cccc(C#CSI)c2C=O)OC1(C)C
InChIInChI=1S/C15H16BIO3S.C2H6/c1-14(2)15(3,4)20-16(19-14)13-7-5-6-11(8-9-21-17)12(13)10-18;1-2/h5-7,10H,1-4H3;1-2H3
InChIKeyIRGFXJAMBCDZPV-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.14
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite?
The IUPAC name of ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite (CID 176998545) is ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite.
What is the SMILES notation for ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite?
The canonical SMILES for ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite is CC.CC1(C)OB(c2cccc(C#CSI)c2C=O)OC1(C)C.
What is the InChIKey of ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite?
The InChIKey is IRGFXJAMBCDZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BIO3S.C2H6/c1-14(2)15(3,4)20-16(19-14)13-7-5-6-11(8-9-21-17)12(13)10-18;1-2/h5-7,10H,1-4H3;1-2H3.
What are the key properties of ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite?
ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite has a molecular weight of 444.14 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 176998545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).