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

C10H11FOS — CID 58127012

IUPAC3-(4-fluoro-2-methylsulfanylphenyl)propanal
SMILESCSc1cc(F)ccc1CCC=O
InChIInChI=1S/C10H11FOS/c1-13-10-7-9(11)5-4-8(10)3-2-6-12/h4-7H,2-3H2,1H3
InChIKeyGCEWHSNVFKLOBM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.68
Rot. Bonds4

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

3-(4-fluoro-2-methylsulfanylphenyl)propanal (PubChem CID 58127012) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylsulfanylphenyl)propanal.

Molecular Properties

Compound Name3-(4-fluoro-2-methylsulfanylphenyl)propanal
PubChem CID58127012
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-(4-fluoro-2-methylsulfanylphenyl)propanal
SMILESCSc1cc(F)ccc1CCC=O
InChIInChI=1S/C10H11FOS/c1-13-10-7-9(11)5-4-8(10)3-2-6-12/h4-7H,2-3H2,1H3
InChIKeyGCEWHSNVFKLOBM-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'}

Analyze 3-(4-fluoro-2-methylsulfanylphenyl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
3-(2-bromo-5-fluorophenyl)propanal
CID 53434280
3-(2-fluoro-5-methylsulfanylphenyl)propanal
CID 117117792
3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal
CID 169229930
3-(4-fluoro-2,3-dimethylphenyl)propanal
CID 88680004
3-(2-chloro-5-methylsulfanylphenyl)propanal
CID 117306128
3-(2,3,4-trifluorophenyl)propanal
CID 22669156
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
4-fluoro-2-methylsulfanylphenol
CID 13199340
1-butyl-4-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 123435070

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylsulfanylphenyl)propanal?
The IUPAC name of 3-(4-fluoro-2-methylsulfanylphenyl)propanal (CID 58127012) is 3-(4-fluoro-2-methylsulfanylphenyl)propanal.
What is the SMILES notation for 3-(4-fluoro-2-methylsulfanylphenyl)propanal?
The canonical SMILES for 3-(4-fluoro-2-methylsulfanylphenyl)propanal is CSc1cc(F)ccc1CCC=O.
What is the InChIKey of 3-(4-fluoro-2-methylsulfanylphenyl)propanal?
The InChIKey is GCEWHSNVFKLOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-13-10-7-9(11)5-4-8(10)3-2-6-12/h4-7H,2-3H2,1H3.
What are the key properties of 3-(4-fluoro-2-methylsulfanylphenyl)propanal?
3-(4-fluoro-2-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-(4-fluoro-2-methylsulfanylphenyl)propanal is sourced from PubChem (CID 58127012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).