3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde

C13H16FNOS — CID 106529288

IUPAC3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde
SMILESCC1CN(c2cc(F)cc(C=O)c2)CC(C)S1
InChIInChI=1S/C13H16FNOS/c1-9-6-15(7-10(2)17-9)13-4-11(8-16)3-12(14)5-13/h3-5,8-10H,6-7H2,1-2H3
InChIKeyMLORHYIHQXDKKD-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.97
Rot. Bonds2

About 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde

3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde (PubChem CID 106529288) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde
PubChem CID106529288
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde
SMILESCC1CN(c2cc(F)cc(C=O)c2)CC(C)S1
InChIInChI=1S/C13H16FNOS/c1-9-6-15(7-10(2)17-9)13-4-11(8-16)3-12(14)5-13/h3-5,8-10H,6-7H2,1-2H3
InChIKeyMLORHYIHQXDKKD-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.97
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-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde?
The IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde (CID 106529288) is 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde is CC1CN(c2cc(F)cc(C=O)c2)CC(C)S1.
What is the InChIKey of 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde?
The InChIKey is MLORHYIHQXDKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-9-6-15(7-10(2)17-9)13-4-11(8-16)3-12(14)5-13/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde?
3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde has a molecular weight of 253.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde is sourced from PubChem (CID 106529288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).