4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde

C11H13BrO2S — CID 63857454

IUPAC4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
SMILESCOCCCSc1cc(Br)ccc1C=O
InChIInChI=1S/C11H13BrO2S/c1-14-5-2-6-15-11-7-10(12)4-3-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyMBCHWNJXDBGCJS-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.39
Rot. Bonds6

About 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde

4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde (PubChem CID 63857454) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
PubChem CID63857454
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
SMILESCOCCCSc1cc(Br)ccc1C=O
InChIInChI=1S/C11H13BrO2S/c1-14-5-2-6-15-11-7-10(12)4-3-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyMBCHWNJXDBGCJS-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde?
The IUPAC name of 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde (CID 63857454) is 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde?
The canonical SMILES for 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde is COCCCSc1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde?
The InChIKey is MBCHWNJXDBGCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-14-5-2-6-15-11-7-10(12)4-3-9(11)8-13/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde?
4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde has a molecular weight of 289.19 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde is sourced from PubChem (CID 63857454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).