(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium

C15H20BrO5S+ — CID 11092773

IUPAC(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
SMILESCOC(=O)CC[S+](CCC(=O)OC)c1cc(Br)ccc1OC
InChIInChI=1S/C15H20BrO5S/c1-19-12-5-4-11(16)10-13(12)22(8-6-14(17)20-2)9-7-15(18)21-3/h4-5,10H,6-9H2,1-3H3/q+1
InChIKeyODUONLLKWLKSBG-UHFFFAOYSA-N
MW392.29 g/mol
LogP2.56
Rot. Bonds8

About (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium

(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium (PubChem CID 11092773) has the molecular formula C15H20BrO5S+ and a molecular weight of 392.29 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
PubChem CID11092773
Molecular FormulaC15H20BrO5S+
Molecular Weight392.29 g/mol
Exact Mass391.02
IUPAC Name(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
SMILESCOC(=O)CC[S+](CCC(=O)OC)c1cc(Br)ccc1OC
InChIInChI=1S/C15H20BrO5S/c1-19-12-5-4-11(16)10-13(12)22(8-6-14(17)20-2)9-7-15(18)21-3/h4-5,10H,6-9H2,1-3H3/q+1
InChIKeyODUONLLKWLKSBG-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
CID 113241279
(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11015984
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium (CID 11092773) is (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium is COC(=O)CC[S+](CCC(=O)OC)c1cc(Br)ccc1OC.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
The InChIKey is ODUONLLKWLKSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrO5S/c1-19-12-5-4-11(16)10-13(12)22(8-6-14(17)20-2)9-7-15(18)21-3/h4-5,10H,6-9H2,1-3H3/q+1.
What are the key properties of (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium has a molecular weight of 392.29 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium is sourced from PubChem (CID 11092773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).