(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate

C133H111I6NO16S9+6 — CID 161038902

IUPAC(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CC(C)(I)C(=O)Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.CC(C)(I)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.CN1c2ccccc2[S+](c2ccc(OC(=O)C(C)(C)I)cc2)c2ccccc21
InChIInChI=1S/C23H21INO2S.C22H18IO4S2.C22H18IO3S2.C22H18IO3S.C22H18IO2S2.C22H18IO2S/c1-23(2,24)22(26)27-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)25(3)19-9-5-7-11-21(19)28;1-22(2,23)21(24)27-15-11-13-16(14-12-15)28-17-7-3-5-9-19(17)29(25,26)20-10-6-4-8-18(20)28;1-22(2,23)21(24)26-15-11-13-16(14-12-15)27-17-7-3-5-9-19(17)28(25)20-10-6-4-8-18(20)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27;1-22(2,23)21(24)25-15-11-13-16(14-12-15)27-19-9-5-3-7-17(19)26-18-8-4-6-10-20(18)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)26-19-12-5-3-10-17(19)18-11-4-6-13-20(18)26/h4-15H,1-3H3;3-14H,1-2H3;3-14H,1-2H3;2*3-14H,1-2H3;3-14H,1-2H3/q6*+1
InChIKeyUAPUDYHFTOYYQO-UHFFFAOYSA-N
MW3029.37 g/mol
LogP35.63
Rot. Bonds18

About (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate

(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate (PubChem CID 161038902) has the molecular formula C133H111I6NO16S9+6 and a molecular weight of 3029.37 g/mol. Its IUPAC name is (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
PubChem CID161038902
Molecular FormulaC133H111I6NO16S9+6
Molecular Weight3029.37 g/mol
Exact Mass3026.96
IUPAC Name(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CC(C)(I)C(=O)Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.CC(C)(I)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.CN1c2ccccc2[S+](c2ccc(OC(=O)C(C)(C)I)cc2)c2ccccc21
InChIInChI=1S/C23H21INO2S.C22H18IO4S2.C22H18IO3S2.C22H18IO3S.C22H18IO2S2.C22H18IO2S/c1-23(2,24)22(26)27-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)25(3)19-9-5-7-11-21(19)28;1-22(2,23)21(24)27-15-11-13-16(14-12-15)28-17-7-3-5-9-19(17)29(25,26)20-10-6-4-8-18(20)28;1-22(2,23)21(24)26-15-11-13-16(14-12-15)27-17-7-3-5-9-19(17)28(25)20-10-6-4-8-18(20)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27;1-22(2,23)21(24)25-15-11-13-16(14-12-15)27-19-9-5-3-7-17(19)26-18-8-4-6-10-20(18)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)26-19-12-5-3-10-17(19)18-11-4-6-13-20(18)26/h4-15H,1-3H3;3-14H,1-2H3;3-14H,1-2H3;2*3-14H,1-2H3;3-14H,1-2H3/q6*+1
InChIKeyUAPUDYHFTOYYQO-UHFFFAOYSA-N
XLogP35.63
TPSA221.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.37
LogP ≤ 535.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate with MolForge

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Related Compounds

bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate
CID 158028514
5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide
CID 158674066
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158022280
(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
CID 156683926
10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161308687
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
CID 159833567
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
CID 160703461
tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
CID 164717697
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-methylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,2-dimethylbutanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-methylbutanoate;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthrene-5,10-diium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthrene-5,10-diium-5-ylphenyl) 2-methylbutanoate
CID 161155425
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide
CID 58711380
5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
CID 167680363
[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
CID 156684135

Frequently Asked Questions

What is the IUPAC name of (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
The IUPAC name of (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate (CID 161038902) is (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate.
What is the SMILES notation for (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
The canonical SMILES for (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate is CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.CC(C)(I)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CC(C)(I)C(=O)Oc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.CC(C)(I)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.CN1c2ccccc2[S+](c2ccc(OC(=O)C(C)(C)I)cc2)c2ccccc21.
What is the InChIKey of (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
The InChIKey is UAPUDYHFTOYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21INO2S.C22H18IO4S2.C22H18IO3S2.C22H18IO3S.C22H18IO2S2.C22H18IO2S/c1-23(2,24)22(26)27-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)25(3)19-9-5-7-11-21(19)28;1-22(2,23)21(24)27-15-11-13-16(14-12-15)28-17-7-3-5-9-19(17)29(25,26)20-10-6-4-8-18(20)28;1-22(2,23)21(24)26-15-11-13-16(14-12-15)27-17-7-3-5-9-19(17)28(25)20-10-6-4-8-18(20)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27;1-22(2,23)21(24)25-15-11-13-16(14-12-15)27-19-9-5-3-7-17(19)26-18-8-4-6-10-20(18)27;1-22(2,23)21(24)25-15-8-7-9-16(14-15)26-19-12-5-3-10-17(19)18-11-4-6-13-20(18)26/h4-15H,1-3H3;3-14H,1-2H3;3-14H,1-2H3;2*3-14H,1-2H3;3-14H,1-2H3/q6*+1.
What are the key properties of (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate?
(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate has a molecular weight of 3029.37 g/mol, XLogP of 35.63, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate is sourced from PubChem (CID 161038902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).