2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate

C138H106O9S19 — CID 167537271

IUPAC2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCOCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCSCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12
InChIInChI=1S/C46H34O4S6.C46H36O3S6.C46H36O2S7/c1-2-41(47)49-24-42(48)50-25-46(26-51-38-21-9-15-32-29-12-3-6-18-35(29)54-43(32)38,27-52-39-22-10-16-33-30-13-4-7-19-36(30)55-44(33)39)28-53-40-23-11-17-34-31-14-5-8-20-37(31)56-45(34)40;1-2-42(47)49-25-24-48-26-46(27-50-39-21-9-15-33-30-12-3-6-18-36(30)53-43(33)39,28-51-40-22-10-16-34-31-13-4-7-19-37(31)54-44(34)40)29-52-41-23-11-17-35-32-14-5-8-20-38(32)55-45(35)41;1-2-42(47)48-24-25-49-26-46(27-50-39-21-9-15-33-30-12-3-6-18-36(30)53-43(33)39,28-51-40-22-10-16-34-31-13-4-7-19-37(31)54-44(34)40)29-52-41-23-11-17-35-32-14-5-8-20-38(32)55-45(35)41/h2-23H,1,24-28H2;2*2-23H,1,24-29H2
InChIKeyASEWSAKHSVYFPH-UHFFFAOYSA-N
MW2517.63 g/mol
LogP42.84
Rot. Bonds44

About 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate

2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate (PubChem CID 167537271) has the molecular formula C138H106O9S19 and a molecular weight of 2517.63 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
PubChem CID167537271
Molecular FormulaC138H106O9S19
Molecular Weight2517.63 g/mol
Exact Mass2514.25
IUPAC Name2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCOCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCSCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12
InChIInChI=1S/C46H34O4S6.C46H36O3S6.C46H36O2S7/c1-2-41(47)49-24-42(48)50-25-46(26-51-38-21-9-15-32-29-12-3-6-18-35(29)54-43(32)38,27-52-39-22-10-16-33-30-13-4-7-19-36(30)55-44(33)39)28-53-40-23-11-17-34-31-14-5-8-20-37(31)56-45(34)40;1-2-42(47)49-25-24-48-26-46(27-50-39-21-9-15-33-30-12-3-6-18-36(30)53-43(33)39,28-51-40-22-10-16-34-31-13-4-7-19-37(31)54-44(34)40)29-52-41-23-11-17-35-32-14-5-8-20-38(32)55-45(35)41;1-2-42(47)48-24-25-49-26-46(27-50-39-21-9-15-33-30-12-3-6-18-36(30)53-43(33)39,28-51-40-22-10-16-34-31-13-4-7-19-37(31)54-44(34)40)29-52-41-23-11-17-35-32-14-5-8-20-38(32)55-45(35)41/h2-23H,1,24-28H2;2*2-23H,1,24-29H2
InChIKeyASEWSAKHSVYFPH-UHFFFAOYSA-N
XLogP42.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002517.63
LogP ≤ 542.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate with MolForge

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Related Compounds

2-bromoacetyl bromide;3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propan-1-ol;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] 2-bromoacetate;prop-2-enoic acid
CID 167587957
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate
CID 158638472
[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
CID 153327392
[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
CID 167702529
[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 167646587
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 176804796
1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
CID 146356569
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
CID 167351185

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate?
The IUPAC name of 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate (CID 167537271) is 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCOCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.C=CC(=O)OCCSCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.
What is the InChIKey of 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate?
The InChIKey is ASEWSAKHSVYFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34O4S6.C46H36O3S6.C46H36O2S7/c1-2-41(47)49-24-42(48)50-25-46(26-51-38-21-9-15-32-29-12-3-6-18-35(29)54-43(32)38,27-52-39-22-10-16-33-30-13-4-7-19-36(30)55-44(33)39)28-53-40-23-11-17-34-31-14-5-8-20-37(31)56-45(34)40;1-2-42(47)49-25-24-48-26-46(27-50-39-21-9-15-33-30-12-3-6-18-36(30)53-43(33)39,28-51-40-22-10-16-34-31-13-4-7-19-37(31)54-44(34)40)29-52-41-23-11-17-35-32-14-5-8-20-38(32)55-45(35)41;1-2-42(47)48-24-25-49-26-46(27-50-39-21-9-15-33-30-12-3-6-18-36(30)53-43(33)39,28-51-40-22-10-16-34-31-13-4-7-19-37(31)54-44(34)40)29-52-41-23-11-17-35-32-14-5-8-20-38(32)55-45(35)41/h2-23H,1,24-28H2;2*2-23H,1,24-29H2.
What are the key properties of 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate?
2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate has a molecular weight of 2517.63 g/mol, XLogP of 42.84, 44 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 167537271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).