potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide

C32H34BrKO7S2 — CID 162244909

IUPACpotassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide
SMILESCOc1ccc(C(=O)CBr)cc1.COc1ccc(C(=O)CSc2cccc(OC)c2)cc1.COc1cccc(S)c1.[K+].[OH-]
InChIInChI=1S/C16H16O3S.C9H9BrO2.C7H8OS.K.H2O/c1-18-13-8-6-12(7-9-13)16(17)11-20-15-5-3-4-14(10-15)19-2;1-12-8-4-2-7(3-5-8)9(11)6-10;1-8-6-3-2-4-7(9)5-6;;/h3-10H,11H2,1-2H3;2-5H,6H2,1H3;2-5,9H,1H3;;1H2/q;;;+1;/p-1
InChIKeyZXEXPOAORDOOOT-UHFFFAOYSA-M
MW713.75 g/mol
LogP4.76
Rot. Bonds10

About potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide

potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide (PubChem CID 162244909) has the molecular formula C32H34BrKO7S2 and a molecular weight of 713.75 g/mol. Its IUPAC name is potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide.

Molecular Properties

Compound Namepotassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide
PubChem CID162244909
Molecular FormulaC32H34BrKO7S2
Molecular Weight713.75 g/mol
Exact Mass712.06
IUPAC Namepotassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide
SMILESCOc1ccc(C(=O)CBr)cc1.COc1ccc(C(=O)CSc2cccc(OC)c2)cc1.COc1cccc(S)c1.[K+].[OH-]
InChIInChI=1S/C16H16O3S.C9H9BrO2.C7H8OS.K.H2O/c1-18-13-8-6-12(7-9-13)16(17)11-20-15-5-3-4-14(10-15)19-2;1-12-8-4-2-7(3-5-8)9(11)6-10;1-8-6-3-2-4-7(9)5-6;;/h3-10H,11H2,1-2H3;2-5H,6H2,1H3;2-5,9H,1H3;;1H2/q;;;+1;/p-1
InChIKeyZXEXPOAORDOOOT-UHFFFAOYSA-M
XLogP4.76
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.75
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2-(3-methoxyphenyl)sulfanylethanone
CID 43426414
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
ethane;3-methoxybenzenethiol;methoxymethane
CID 91142132
N-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
CID 97260253
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
CID 35041609
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862
2-(3-methoxyphenyl)sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119503641
N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299420

Frequently Asked Questions

What is the IUPAC name of potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide?
The IUPAC name of potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide (CID 162244909) is potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide.
What is the SMILES notation for potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide?
The canonical SMILES for potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide is COc1ccc(C(=O)CBr)cc1.COc1ccc(C(=O)CSc2cccc(OC)c2)cc1.COc1cccc(S)c1.[K+].[OH-].
What is the InChIKey of potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide?
The InChIKey is ZXEXPOAORDOOOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O3S.C9H9BrO2.C7H8OS.K.H2O/c1-18-13-8-6-12(7-9-13)16(17)11-20-15-5-3-4-14(10-15)19-2;1-12-8-4-2-7(3-5-8)9(11)6-10;1-8-6-3-2-4-7(9)5-6;;/h3-10H,11H2,1-2H3;2-5H,6H2,1H3;2-5,9H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide?
potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide has a molecular weight of 713.75 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-bromo-1-(4-methoxyphenyl)ethanone;3-methoxybenzenethiol;1-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylethanone;hydroxide is sourced from PubChem (CID 162244909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).