2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane

C19H21BrO4S2 — CID 16606113

IUPAC2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane
SMILESCOc1cc(COc2ccc(C3SCCS3)cc2OC)c(OC)cc1Br
InChIInChI=1S/C19H21BrO4S2/c1-21-16-10-14(20)17(22-2)9-13(16)11-24-15-5-4-12(8-18(15)23-3)19-25-6-7-26-19/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyXCXXXWJOZIJZRS-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.53
Rot. Bonds7

About 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane

2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane (PubChem CID 16606113) has the molecular formula C19H21BrO4S2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane
PubChem CID16606113
Molecular FormulaC19H21BrO4S2
Molecular Weight457.41 g/mol
Exact Mass456.01
IUPAC Name2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane
SMILESCOc1cc(COc2ccc(C3SCCS3)cc2OC)c(OC)cc1Br
InChIInChI=1S/C19H21BrO4S2/c1-21-16-10-14(20)17(22-2)9-13(16)11-24-15-5-4-12(8-18(15)23-3)19-25-6-7-26-19/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyXCXXXWJOZIJZRS-UHFFFAOYSA-N
XLogP5.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]-4-methoxyphenyl]ethanone
CID 7706623
2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-dithiolane
CID 4842992
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 16561334
(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium
CID 6940216
(2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium
CID 6940215
2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
CID 101064057
2-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-4-methoxybenzamide
CID 18143078
1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
CID 36632094
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane?
The IUPAC name of 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane (CID 16606113) is 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane?
The canonical SMILES for 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane is COc1cc(COc2ccc(C3SCCS3)cc2OC)c(OC)cc1Br.
What is the InChIKey of 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane?
The InChIKey is XCXXXWJOZIJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4S2/c1-21-16-10-14(20)17(22-2)9-13(16)11-24-15-5-4-12(8-18(15)23-3)19-25-6-7-26-19/h4-5,8-10,19H,6-7,11H2,1-3H3.
What are the key properties of 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane?
2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane has a molecular weight of 457.41 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,3-dithiolane is sourced from PubChem (CID 16606113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).