2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite

C16H14INO3S2 — CID 143514890

IUPAC2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite
SMILESO=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCOSI)c12
InChIInChI=1S/C16H14INO3S2/c17-22-21-10-9-12-5-4-8-14-16(12)15(11-18-14)23(19,20)13-6-2-1-3-7-13/h1-8,11,18H,9-10H2
InChIKeyYXYPAWQHPKFJAD-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.56
Rot. Bonds6

About 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite

2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite (PubChem CID 143514890) has the molecular formula C16H14INO3S2 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite
PubChem CID143514890
Molecular FormulaC16H14INO3S2
Molecular Weight459.33 g/mol
Exact Mass458.95
IUPAC Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite
SMILESO=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCOSI)c12
InChIInChI=1S/C16H14INO3S2/c17-22-21-10-9-12-5-4-8-14-16(12)15(11-18-14)23(19,20)13-6-2-1-3-7-13/h1-8,11,18H,9-10H2
InChIKeyYXYPAWQHPKFJAD-UHFFFAOYSA-N
XLogP4.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy 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

2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58955117
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 2,4-dimethylbenzenesulfonate
CID 87542355
3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
CID 162264368
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane
CID 157090802
N-[2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl]-2-methylpropan-1-amine
CID 24860598
3-(benzenesulfonyl)-1H-quinolin-4-one
CID 6619653
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol
CID 58955092
2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine
CID 24861016
3-(benzenesulfonyl)-5-chloro-1H-indole
CID 54518523
1,2-bis(benzenesulfonyl)benzene
CID 19980733
4-propoxy-1H-indole-3-sulfonamide
CID 83174186
4-(2-phenylethyl)-1H-indole-3-carboxylic acid
CID 174560063

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite?
The IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite (CID 143514890) is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite is O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCOSI)c12.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite?
The InChIKey is YXYPAWQHPKFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3S2/c17-22-21-10-9-12-5-4-8-14-16(12)15(11-18-14)23(19,20)13-6-2-1-3-7-13/h1-8,11,18H,9-10H2.
What are the key properties of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite?
2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite has a molecular weight of 459.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethoxy thiohypoiodite is sourced from PubChem (CID 143514890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).