5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde

C13H15BrO2S — CID 87670437

IUPAC5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1SCC=C(C)C
InChIInChI=1S/C13H15BrO2S/c1-9(2)4-5-17-13-10(8-15)6-11(14)7-12(13)16-3/h4,6-8H,5H2,1-3H3
InChIKeyLUXNGLLCCJBKNX-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.33
Rot. Bonds5

About 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde

5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde (PubChem CID 87670437) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde
PubChem CID87670437
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1SCC=C(C)C
InChIInChI=1S/C13H15BrO2S/c1-9(2)4-5-17-13-10(8-15)6-11(14)7-12(13)16-3/h4,6-8H,5H2,1-3H3
InChIKeyLUXNGLLCCJBKNX-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-3-methoxybenzaldehyde
CID 15380445
5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458491
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
CID 20993049
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22681475
(E)-4-(5-bromo-2-hydroxy-3-methoxyphenyl)but-3-en-2-one
CID 14509484
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
S-(2-formyl-6-methoxyphenyl) ethanethioate
CID 91264360
(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2234887

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
The IUPAC name of 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde (CID 87670437) is 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde.
What is the SMILES notation for 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
The canonical SMILES for 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde is COc1cc(Br)cc(C=O)c1SCC=C(C)C.
What is the InChIKey of 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
The InChIKey is LUXNGLLCCJBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c1-9(2)4-5-17-13-10(8-15)6-11(14)7-12(13)16-3/h4,6-8H,5H2,1-3H3.
What are the key properties of 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde?
5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde has a molecular weight of 315.23 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-2-(3-methylbut-2-enylsulfanyl)benzaldehyde is sourced from PubChem (CID 87670437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).