3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde

C12H14FNOS — CID 106529286

IUPAC3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde
SMILESCC1CSCCN1c1cc(F)cc(C=O)c1
InChIInChI=1S/C12H14FNOS/c1-9-8-16-3-2-14(9)12-5-10(7-15)4-11(13)6-12/h4-7,9H,2-3,8H2,1H3
InChIKeyOEONLDPSXGDSKJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.58
Rot. Bonds2

About 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde

3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde (PubChem CID 106529286) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde
PubChem CID106529286
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde
SMILESCC1CSCCN1c1cc(F)cc(C=O)c1
InChIInChI=1S/C12H14FNOS/c1-9-8-16-3-2-14(9)12-5-10(7-15)4-11(13)6-12/h4-7,9H,2-3,8H2,1H3
InChIKeyOEONLDPSXGDSKJ-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.58
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-(3-methylthiomorpholin-4-yl)benzaldehyde?
The IUPAC name of 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde (CID 106529286) is 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde is CC1CSCCN1c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde?
The InChIKey is OEONLDPSXGDSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-9-8-16-3-2-14(9)12-5-10(7-15)4-11(13)6-12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde?
3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde has a molecular weight of 239.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methylthiomorpholin-4-yl)benzaldehyde is sourced from PubChem (CID 106529286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).