2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide

C22H19IO2S — CID 87123706

IUPAC2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
SMILESCC(=O)OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[I-]
InChIInChI=1S/C22H19O2S.HI/c1-16(23)24-15-14-17-10-12-18(13-11-17)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25;/h2-13H,14-15H2,1H3;1H/q+1;/p-1
InChIKeyKYTNUOGCVQHEQF-UHFFFAOYSA-M
MW474.36 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide

2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide (PubChem CID 87123706) has the molecular formula C22H19IO2S and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide.

Molecular Properties

Compound Name2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
PubChem CID87123706
Molecular FormulaC22H19IO2S
Molecular Weight474.36 g/mol
Exact Mass474.02
IUPAC Name2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
SMILESCC(=O)OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[I-]
InChIInChI=1S/C22H19O2S.HI/c1-16(23)24-15-14-17-10-12-18(13-11-17)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25;/h2-13H,14-15H2,1H3;1H/q+1;/p-1
InChIKeyKYTNUOGCVQHEQF-UHFFFAOYSA-M
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl acetate
CID 7654
acetic acid;2-phenylethyl acetate
CID 174791962
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
2-azulen-6-ylethyl acetate
CID 593065
2-naphthalen-1-ylethyl acetate
CID 592920
2-(4-butylphenyl)ethyl acetate
CID 91655434
2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate
CID 156683995
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
2-naphthalen-1-ylethanol;2-naphthalen-1-ylethyl acetate
CID 158105320

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide?
The IUPAC name of 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide (CID 87123706) is 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide.
What is the SMILES notation for 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide?
The canonical SMILES for 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide is CC(=O)OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[I-].
What is the InChIKey of 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide?
The InChIKey is KYTNUOGCVQHEQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O2S.HI/c1-16(23)24-15-14-17-10-12-18(13-11-17)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25;/h2-13H,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide?
2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide has a molecular weight of 474.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide is sourced from PubChem (CID 87123706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).