2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate

C22H16NO2S+ — CID 171721808

IUPAC2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESN#CCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H16NO2S/c23-14-5-15-25-22(24)16-10-12-17(13-11-16)26-20-8-3-1-6-18(20)19-7-2-4-9-21(19)26/h1-4,6-13H,5,15H2/q+1
InChIKeyLERBHWOHDLDRRF-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.80
Rot. Bonds4

About 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate

2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 171721808) has the molecular formula C22H16NO2S+ and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID171721808
Molecular FormulaC22H16NO2S+
Molecular Weight358.44 g/mol
Exact Mass358.09
IUPAC Name2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESN#CCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H16NO2S/c23-14-5-15-25-22(24)16-10-12-17(13-11-16)26-20-8-3-1-6-18(20)19-7-2-4-9-21(19)26/h1-4,6-13H,5,15H2/q+1
InChIKeyLERBHWOHDLDRRF-UHFFFAOYSA-N
XLogP5.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
2-cyanoethyl 4-nitrobenzoate
CID 71397538
5-cyanopentyl benzoate
CID 118627179
2-cyanoethyl 3-aminobenzoate
CID 163381555
(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051216
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
CID 70073168
2-cyanoethyl 2-methylbenzoate
CID 123131097
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
2-naphthalen-1-ylethyl 4-cyanobenzoate
CID 10518392
2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017852

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 171721808) is 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate is N#CCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is LERBHWOHDLDRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16NO2S/c23-14-5-15-25-22(24)16-10-12-17(13-11-16)26-20-8-3-1-6-18(20)19-7-2-4-9-21(19)26/h1-4,6-13H,5,15H2/q+1.
What are the key properties of 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 358.44 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 171721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).