2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal

C10H10BrFOS — CID 58126839

IUPAC2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal
SMILESCSc1cc(F)ccc1CC(Br)C=O
InChIInChI=1S/C10H10BrFOS/c1-14-10-5-9(12)3-2-7(10)4-8(11)6-13/h2-3,5-6,8H,4H2,1H3
InChIKeyMZHQVPJCQPQBJY-UHFFFAOYSA-N
MW277.16 g/mol
LogP3.05
Rot. Bonds4

About 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal

2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal (PubChem CID 58126839) has the molecular formula C10H10BrFOS and a molecular weight of 277.16 g/mol. Its IUPAC name is 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal.

Molecular Properties

Compound Name2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal
PubChem CID58126839
Molecular FormulaC10H10BrFOS
Molecular Weight277.16 g/mol
Exact Mass275.96
IUPAC Name2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal
SMILESCSc1cc(F)ccc1CC(Br)C=O
InChIInChI=1S/C10H10BrFOS/c1-14-10-5-9(12)3-2-7(10)4-8(11)6-13/h2-3,5-6,8H,4H2,1H3
InChIKeyMZHQVPJCQPQBJY-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal?
The IUPAC name of 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal (CID 58126839) is 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal.
What is the SMILES notation for 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal?
The canonical SMILES for 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal is CSc1cc(F)ccc1CC(Br)C=O.
What is the InChIKey of 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal?
The InChIKey is MZHQVPJCQPQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFOS/c1-14-10-5-9(12)3-2-7(10)4-8(11)6-13/h2-3,5-6,8H,4H2,1H3.
What are the key properties of 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal?
2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal has a molecular weight of 277.16 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-fluoro-2-methylsulfanylphenyl)propanal is sourced from PubChem (CID 58126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).