2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde

C12H15BrO2S — CID 115741679

IUPAC2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
SMILESCCSCCCOc1ccc(Br)c(C=O)c1
InChIInChI=1S/C12H15BrO2S/c1-2-16-7-3-6-15-11-4-5-12(13)10(8-11)9-14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyHDRJFNQFXFLTPM-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.78
Rot. Bonds7

About 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde

2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde (PubChem CID 115741679) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
PubChem CID115741679
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
SMILESCCSCCCOc1ccc(Br)c(C=O)c1
InChIInChI=1S/C12H15BrO2S/c1-2-16-7-3-6-15-11-4-5-12(13)10(8-11)9-14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyHDRJFNQFXFLTPM-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.78
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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Related Compounds

4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
CID 81497170
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
2-bromo-5-[(3,5-difluorophenyl)methoxy]benzaldehyde
CID 105403669
2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine
CID 160902617
2-(4-bromo-3-formylphenoxy)-N-(2-methoxyethyl)acetamide
CID 81494620
4-butoxy-2-ethylbenzaldehyde
CID 89039391
2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134514
2-bromo-5-[4-(diethylaminosulfanyl)phenoxy]benzaldehyde
CID 143861304
2-bromo-4-butoxy-5-ethoxybenzaldehyde
CID 19578043

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde?
The IUPAC name of 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde (CID 115741679) is 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde.
What is the SMILES notation for 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde?
The canonical SMILES for 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde is CCSCCCOc1ccc(Br)c(C=O)c1.
What is the InChIKey of 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde?
The InChIKey is HDRJFNQFXFLTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-2-16-7-3-6-15-11-4-5-12(13)10(8-11)9-14/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde?
2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde has a molecular weight of 303.22 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde is sourced from PubChem (CID 115741679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).