3-(2-fluoro-5-methylsulfanylphenyl)propanal

C10H11FOS — CID 117117792

IUPAC3-(2-fluoro-5-methylsulfanylphenyl)propanal
SMILESCSc1ccc(F)c(CCC=O)c1
InChIInChI=1S/C10H11FOS/c1-13-9-4-5-10(11)8(7-9)3-2-6-12/h4-7H,2-3H2,1H3
InChIKeyLDDYPFGDAFSVGV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.68
Rot. Bonds4

About 3-(2-fluoro-5-methylsulfanylphenyl)propanal

3-(2-fluoro-5-methylsulfanylphenyl)propanal (PubChem CID 117117792) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylsulfanylphenyl)propanal.

Molecular Properties

Compound Name3-(2-fluoro-5-methylsulfanylphenyl)propanal
PubChem CID117117792
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-(2-fluoro-5-methylsulfanylphenyl)propanal
SMILESCSc1ccc(F)c(CCC=O)c1
InChIInChI=1S/C10H11FOS/c1-13-9-4-5-10(11)8(7-9)3-2-6-12/h4-7H,2-3H2,1H3
InChIKeyLDDYPFGDAFSVGV-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylsulfanylphenyl)propanal?
The IUPAC name of 3-(2-fluoro-5-methylsulfanylphenyl)propanal (CID 117117792) is 3-(2-fluoro-5-methylsulfanylphenyl)propanal.
What is the SMILES notation for 3-(2-fluoro-5-methylsulfanylphenyl)propanal?
The canonical SMILES for 3-(2-fluoro-5-methylsulfanylphenyl)propanal is CSc1ccc(F)c(CCC=O)c1.
What is the InChIKey of 3-(2-fluoro-5-methylsulfanylphenyl)propanal?
The InChIKey is LDDYPFGDAFSVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-13-9-4-5-10(11)8(7-9)3-2-6-12/h4-7H,2-3H2,1H3.
What are the key properties of 3-(2-fluoro-5-methylsulfanylphenyl)propanal?
3-(2-fluoro-5-methylsulfanylphenyl)propanal has a molecular weight of 198.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methylsulfanylphenyl)propanal is sourced from PubChem (CID 117117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).