2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde

C22H27BrO5S — CID 87318667

IUPAC2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde
SMILESCOc1ccc(C2OCC(C)(C)CO2)cc1Br.COc1ccc(C=O)cc1SC
InChIInChI=1S/C13H17BrO3.C9H10O2S/c1-13(2)7-16-12(17-8-13)9-4-5-11(15-3)10(14)6-9;1-11-8-4-3-7(6-10)5-9(8)12-2/h4-6,12H,7-8H2,1-3H3;3-6H,1-2H3
InChIKeyAWITZTXXQOFKER-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.76
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde

2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde (PubChem CID 87318667) has the molecular formula C22H27BrO5S and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde
PubChem CID87318667
Molecular FormulaC22H27BrO5S
Molecular Weight483.42 g/mol
Exact Mass482.08
IUPAC Name2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde
SMILESCOc1ccc(C2OCC(C)(C)CO2)cc1Br.COc1ccc(C=O)cc1SC
InChIInChI=1S/C13H17BrO3.C9H10O2S/c1-13(2)7-16-12(17-8-13)9-4-5-11(15-3)10(14)6-9;1-11-8-4-3-7(6-10)5-9(8)12-2/h4-6,12H,7-8H2,1-3H3;3-6H,1-2H3
InChIKeyAWITZTXXQOFKER-UHFFFAOYSA-N
XLogP5.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 160139666
CID 160139666
CID 178794405
CID 178794405
CID 108276879
CID 108276879

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde (CID 87318667) is 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde is COc1ccc(C2OCC(C)(C)CO2)cc1Br.COc1ccc(C=O)cc1SC.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde?
The InChIKey is AWITZTXXQOFKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3.C9H10O2S/c1-13(2)7-16-12(17-8-13)9-4-5-11(15-3)10(14)6-9;1-11-8-4-3-7(6-10)5-9(8)12-2/h4-6,12H,7-8H2,1-3H3;3-6H,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde?
2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde has a molecular weight of 483.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde is sourced from PubChem (CID 87318667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).