3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal

C10H12FNO2S — CID 87480710

IUPAC3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal
SMILESCOC(C=O)CSc1ccc(F)c(N)c1
InChIInChI=1S/C10H12FNO2S/c1-14-7(5-13)6-15-8-2-3-9(11)10(12)4-8/h2-5,7H,6,12H2,1H3
InChIKeyJVLATAVTOHWFMW-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.71
Rot. Bonds5

About 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal

3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal (PubChem CID 87480710) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal
PubChem CID87480710
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal
SMILESCOC(C=O)CSc1ccc(F)c(N)c1
InChIInChI=1S/C10H12FNO2S/c1-14-7(5-13)6-15-8-2-3-9(11)10(12)4-8/h2-5,7H,6,12H2,1H3
InChIKeyJVLATAVTOHWFMW-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal?
The IUPAC name of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal (CID 87480710) is 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal is COC(C=O)CSc1ccc(F)c(N)c1.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal?
The InChIKey is JVLATAVTOHWFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-14-7(5-13)6-15-8-2-3-9(11)10(12)4-8/h2-5,7H,6,12H2,1H3.
What are the key properties of 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal?
3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal has a molecular weight of 229.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)sulfanyl-2-methoxypropanal is sourced from PubChem (CID 87480710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).