2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide

C118H139Br2IN8O12S2+2 — CID 157166875

About 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide

2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide (PubChem CID 157166875) has the molecular formula C118H139Br2IN8O12S2+2 and a molecular weight of 2212.30 g/mol. Its IUPAC name is 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide.

Molecular Properties

• Compound Name: 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide
• PubChem CID: 157166875
• Molecular Formula: C118H139Br2IN8O12S2+2
• Molecular Weight: 2212.30 g/mol
• Exact Mass: 2208.74
• IUPAC Name: 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide
• SMILES: CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCO)c4ccccc4C3(C)C)=C2O)=[N+](CCO)c2ccccc21.CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCO)c4ccccc4C3(C)C)=C2S)=[N+](CCO)c2ccccc21.CC1=Nc2ccccc2C1(C)C.CC1=[N+](CCO)c2ccccc2C1(C)C.CCSC1=C(C=C2N(CCO)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](CCO)c2ccccc2C1(C)C.OCCBr.[Br-].[I-]
• InChI: InChI=1S/C32H37N2O3S.C30H32N2O4.C30H32N2O3S.C13H18NO.C11H13N.C2H5BrO.BrH.HI/c1-6-38-30-21(19-27-31(2,3)23-11-7-9-13-25(23)33(27)15-17-35)29(37)22(30)20-28-32(4,5)24-12-8-10-14-26(24)34(28)16-18-36;2*1-29(2)21-9-5-7-11-23(21)31(13-15-33)25(29)17-19-27(35)20(28(19)36)18-26-30(3,4)22-10-6-8-12-24(22)32(26)14-16-34;1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15;1-8-11(2,3)9-6-4-5-7-10(9)12-8;3-1-2-4;;/h7-14,19-20,35-36H,6,15-18H2,1-5H3;2*5-12,17-18,33-34H,13-16H2,1-4H3;4-7,15H,8-9H2,1-3H3;4-7H,1-3H3;4H,1-2H2;2*1H/q+1;;;+1
• InChIKey: FZVBSYWNMNPSDL-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 267.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2212.30
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide?

The IUPAC name of 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide (CID 157166875) is 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide.

What is the SMILES notation for 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide?

The canonical SMILES for 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide is CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCO)c4ccccc4C3(C)C)=C2O)=[N+](CCO)c2ccccc21.CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCO)c4ccccc4C3(C)C)=C2S)=[N+](CCO)c2ccccc21.CC1=Nc2ccccc2C1(C)C.CC1=[N+](CCO)c2ccccc2C1(C)C.CCSC1=C(C=C2N(CCO)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](CCO)c2ccccc2C1(C)C.OCCBr.[Br-].[I-].

What is the InChIKey of 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide?

The InChIKey is FZVBSYWNMNPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2O3S.C30H32N2O4.C30H32N2O3S.C13H18NO.C11H13N.C2H5BrO.BrH.HI/c1-6-38-30-21(19-27-31(2,3)23-11-7-9-13-25(23)33(27)15-17-35)29(37)22(30)20-28-32(4,5)24-12-8-10-14-26(24)34(28)16-18-36;2*1-29(2)21-9-5-7-11-23(21)31(13-15-33)25(29)17-19-27(35)20(28(19)36)18-26-30(3,4)22-10-6-8-12-24(22)32(26)14-16-34;1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15;1-8-11(2,3)9-6-4-5-7-10(9)12-8;3-1-2-4;;/h7-14,19-20,35-36H,6,15-18H2,1-5H3;2*5-12,17-18,33-34H,13-16H2,1-4H3;4-7,15H,8-9H2,1-3H3;4-7H,1-3H3;4H,1-2H2;2*1H/q+1;;;+1;;;;.

What are the key properties of 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide?

2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide has a molecular weight of 2212.30 g/mol, XLogP of 13.24, 23 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanol;3-ethylsulfanyl-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;(4Z)-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-3-hydroxy-4-[[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide;iodide is sourced from PubChem (CID 157166875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).