4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde

C9H10FNOS — CID 170421497

IUPAC4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde
SMILESCSc1cc(N)c(F)c(C)c1C=O
InChIInChI=1S/C9H10FNOS/c1-5-6(4-12)8(13-2)3-7(11)9(5)10/h3-4H,11H2,1-2H3
InChIKeyXFLONPBROQCUJW-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.25
Rot. Bonds2

About 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde

4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde (PubChem CID 170421497) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde
PubChem CID170421497
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde
SMILESCSc1cc(N)c(F)c(C)c1C=O
InChIInChI=1S/C9H10FNOS/c1-5-6(4-12)8(13-2)3-7(11)9(5)10/h3-4H,11H2,1-2H3
InChIKeyXFLONPBROQCUJW-UHFFFAOYSA-N
XLogP2.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde?
The IUPAC name of 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde (CID 170421497) is 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde is CSc1cc(N)c(F)c(C)c1C=O.
What is the InChIKey of 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde?
The InChIKey is XFLONPBROQCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c1-5-6(4-12)8(13-2)3-7(11)9(5)10/h3-4H,11H2,1-2H3.
What are the key properties of 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde?
4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde has a molecular weight of 199.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-2-methyl-6-methylsulfanylbenzaldehyde is sourced from PubChem (CID 170421497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).