3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal

C9H9BrO2S — CID 19044121

IUPAC3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal
SMILESO=CCCSc1cc(Br)ccc1O
InChIInChI=1S/C9H9BrO2S/c10-7-2-3-8(12)9(6-7)13-5-1-4-11/h2-4,6,12H,1,5H2
InChIKeySDHZHBLDROIVRL-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.84
Rot. Bonds4

About 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal

3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal (PubChem CID 19044121) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal
PubChem CID19044121
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal
SMILESO=CCCSc1cc(Br)ccc1O
InChIInChI=1S/C9H9BrO2S/c10-7-2-3-8(12)9(6-7)13-5-1-4-11/h2-4,6,12H,1,5H2
InChIKeySDHZHBLDROIVRL-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid
CID 19044109
3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
CID 117447356
4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761228
3-(4-chloro-2-methylphenyl)sulfanylpropanal
CID 129042872
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893
2-(5-bromo-2-hydroxyphenyl)-2-phenylacetaldehyde
CID 159871712
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857454
3-(5-bromo-2-hydroxyphenyl)prop-2-enal
CID 73179999
4-bromo-2-ethenylsulfonylphenol
CID 139225313

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal (CID 19044121) is 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal is O=CCCSc1cc(Br)ccc1O.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal?
The InChIKey is SDHZHBLDROIVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-7-2-3-8(12)9(6-7)13-5-1-4-11/h2-4,6,12H,1,5H2.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal?
3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal has a molecular weight of 261.14 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal is sourced from PubChem (CID 19044121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).