2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate

C101H91I4NO17S4+4 — CID 159589963

IUPAC2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate
SMILESCC(C)(I)C(=O)OCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H24IO4S.C25H23INO4S.C25H22IO5S.C25H22IO4S/c1-26(2,27)25(29)31-16-15-30-24(28)18-11-13-21(14-12-18)32-22-9-5-3-7-19(22)17-20-8-4-6-10-23(20)32;1-25(2,26)24(29)31-16-15-30-23(28)17-11-13-18(14-12-17)32-21-9-5-3-7-19(21)27-20-8-4-6-10-22(20)32;1-25(2,26)24(28)30-16-15-29-23(27)17-11-13-18(14-12-17)32-21-9-5-3-7-19(21)31-20-8-4-6-10-22(20)32;1-25(2,26)24(28)30-16-15-29-23(27)17-11-13-18(14-12-17)31-21-9-5-3-7-19(21)20-8-4-6-10-22(20)31/h3-14H,15-17H2,1-2H3;3-14,27H,15-16H2,1-2H3;3-14H,15-16H2,1-2H3;3-14H,15-16H2,1-2H3/q4*+1
InChIKeyMKCOEOQUBRCUQE-UHFFFAOYSA-N
MW2226.71 g/mol
LogP23.80
Rot. Bonds24

About 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate

2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate (PubChem CID 159589963) has the molecular formula C101H91I4NO17S4+4 and a molecular weight of 2226.71 g/mol. Its IUPAC name is 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate.

Molecular Properties

Compound Name2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate
PubChem CID159589963
Molecular FormulaC101H91I4NO17S4+4
Molecular Weight2226.71 g/mol
Exact Mass2225.13
IUPAC Name2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate
SMILESCC(C)(I)C(=O)OCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H24IO4S.C25H23INO4S.C25H22IO5S.C25H22IO4S/c1-26(2,27)25(29)31-16-15-30-24(28)18-11-13-21(14-12-18)32-22-9-5-3-7-19(22)17-20-8-4-6-10-23(20)32;1-25(2,26)24(29)31-16-15-30-23(28)17-11-13-18(14-12-17)32-21-9-5-3-7-19(21)27-20-8-4-6-10-22(20)32;1-25(2,26)24(28)30-16-15-29-23(27)17-11-13-18(14-12-17)32-21-9-5-3-7-19(21)31-20-8-4-6-10-22(20)32;1-25(2,26)24(28)30-16-15-29-23(27)17-11-13-18(14-12-17)31-21-9-5-3-7-19(21)20-8-4-6-10-22(20)31/h3-14H,15-17H2,1-2H3;3-14,27H,15-16H2,1-2H3;3-14H,15-16H2,1-2H3;3-14H,15-16H2,1-2H3/q4*+1
InChIKeyMKCOEOQUBRCUQE-UHFFFAOYSA-N
XLogP23.80
TPSA231.66 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002226.71
LogP ≤ 523.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
The IUPAC name of 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate (CID 159589963) is 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate.
What is the SMILES notation for 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
The canonical SMILES for 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate is CC(C)(I)C(=O)OCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.CC(C)(I)C(=O)OCCOC(=O)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
The InChIKey is MKCOEOQUBRCUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IO4S.C25H23INO4S.C25H22IO5S.C25H22IO4S/c1-26(2,27)25(29)31-16-15-30-24(28)18-11-13-21(14-12-18)32-22-9-5-3-7-19(22)17-20-8-4-6-10-23(20)32;1-25(2,26)24(29)31-16-15-30-23(28)17-11-13-18(14-12-17)32-21-9-5-3-7-19(21)27-20-8-4-6-10-22(20)32;1-25(2,26)24(28)30-16-15-29-23(27)17-11-13-18(14-12-17)32-21-9-5-3-7-19(21)31-20-8-4-6-10-22(20)32;1-25(2,26)24(28)30-16-15-29-23(27)17-11-13-18(14-12-17)31-21-9-5-3-7-19(21)20-8-4-6-10-22(20)31/h3-14H,15-17H2,1-2H3;3-14,27H,15-16H2,1-2H3;3-14H,15-16H2,1-2H3;3-14H,15-16H2,1-2H3/q4*+1.
What are the key properties of 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate?
2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate has a molecular weight of 2226.71 g/mol, XLogP of 23.80, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-2-methylpropanoyl)oxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-phenoxathiin-10-ium-10-ylbenzoate;2-(2-iodo-2-methylpropanoyl)oxyethyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate is sourced from PubChem (CID 159589963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).