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

C135H101Br3O10S18 — CID 167587957

IUPAC2-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
SMILESC=CC(=O)O.C=CC(=O)OCC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.O=C(Br)CBr.O=C(CBr)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12
InChIInChI=1S/C46H34O4S6.C43H31BrO2S6.C41H30OS6.C3H4O2.C2H2Br2O/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;44-22-39(45)46-23-43(24-47-36-19-7-13-30-27-10-1-4-16-33(27)50-40(30)36,25-48-37-20-8-14-31-28-11-2-5-17-34(28)51-41(31)37)26-49-38-21-9-15-32-29-12-3-6-18-35(29)52-42(32)38;42-22-41(23-43-35-19-7-13-29-26-10-1-4-16-32(26)46-38(29)35,24-44-36-20-8-14-30-27-11-2-5-17-33(27)47-39(30)36)25-45-37-21-9-15-31-28-12-3-6-18-34(28)48-40(31)37;1-2-3(4)5;3-1-2(4)5/h2-23H,1,24-28H2;1-21H,22-26H2;1-21,42H,22-25H2;2H,1H2,(H,4,5);1H2
InChIKeyIAVHVQYEZCPLAW-UHFFFAOYSA-N
MW2700.20 g/mol
LogP43.12
Rot. Bonds38

About 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

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 (PubChem CID 167587957) has the molecular formula C135H101Br3O10S18 and a molecular weight of 2700.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167587957
Molecular FormulaC135H101Br3O10S18
Molecular Weight2700.20 g/mol
Exact Mass2693.99
IUPAC Name2-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
SMILESC=CC(=O)O.C=CC(=O)OCC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.O=C(Br)CBr.O=C(CBr)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12
InChIInChI=1S/C46H34O4S6.C43H31BrO2S6.C41H30OS6.C3H4O2.C2H2Br2O/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;44-22-39(45)46-23-43(24-47-36-19-7-13-30-27-10-1-4-16-33(27)50-40(30)36,25-48-37-20-8-14-31-28-11-2-5-17-34(28)51-41(31)37)26-49-38-21-9-15-32-29-12-3-6-18-35(29)52-42(32)38;42-22-41(23-43-35-19-7-13-29-26-10-1-4-16-32(26)46-38(29)35,24-44-36-20-8-14-30-27-11-2-5-17-33(27)47-39(30)36)25-45-37-21-9-15-31-28-12-3-6-18-34(28)48-40(31)37;1-2-3(4)5;3-1-2(4)5/h2-23H,1,24-28H2;1-21H,22-26H2;1-21,42H,22-25H2;2H,1H2,(H,4,5);1H2
InChIKeyIAVHVQYEZCPLAW-UHFFFAOYSA-N
XLogP43.12
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002700.20
LogP ≤ 543.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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
[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
[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-[[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-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(3-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 170671997
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)O.C=CC(=O)OCC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.O=C(Br)CBr.O=C(CBr)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.
What is the InChIKey of 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?
The InChIKey is IAVHVQYEZCPLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34O4S6.C43H31BrO2S6.C41H30OS6.C3H4O2.C2H2Br2O/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;44-22-39(45)46-23-43(24-47-36-19-7-13-30-27-10-1-4-16-33(27)50-40(30)36,25-48-37-20-8-14-31-28-11-2-5-17-34(28)51-41(31)37)26-49-38-21-9-15-32-29-12-3-6-18-35(29)52-42(32)38;42-22-41(23-43-35-19-7-13-29-26-10-1-4-16-32(26)46-38(29)35,24-44-36-20-8-14-30-27-11-2-5-17-33(27)47-39(30)36)25-45-37-21-9-15-31-28-12-3-6-18-34(28)48-40(31)37;1-2-3(4)5;3-1-2(4)5/h2-23H,1,24-28H2;1-21H,22-26H2;1-21,42H,22-25H2;2H,1H2,(H,4,5);1H2.
What are the key properties of 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?
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 has a molecular weight of 2700.20 g/mol, XLogP of 43.12, 38 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167587957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).