3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde

C11H14FNOS — CID 106529372

IUPAC3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
SMILESCSCCN(C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C11H14FNOS/c1-13(3-4-15-2)11-6-9(8-14)5-10(12)7-11/h5-8H,3-4H2,1-2H3
InChIKeyRJNPUBGCDPZGME-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.44
Rot. Bonds5

About 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde

3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde (PubChem CID 106529372) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
PubChem CID106529372
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde
SMILESCSCCN(C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C11H14FNOS/c1-13(3-4-15-2)11-6-9(8-14)5-10(12)7-11/h5-8H,3-4H2,1-2H3
InChIKeyRJNPUBGCDPZGME-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde?
The IUPAC name of 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde (CID 106529372) is 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde?
The canonical SMILES for 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde is CSCCN(C)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde?
The InChIKey is RJNPUBGCDPZGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-13(3-4-15-2)11-6-9(8-14)5-10(12)7-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde?
3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde has a molecular weight of 227.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl(2-methylsulfanylethyl)amino]benzaldehyde is sourced from PubChem (CID 106529372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).