3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde

C12H14FNOS — CID 91657040

IUPAC3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(CN2CCSCC2)c(F)c1
InChIInChI=1S/C12H14FNOS/c13-12-7-10(9-15)1-2-11(12)8-14-3-5-16-6-4-14/h1-2,7,9H,3-6,8H2
InChIKeyPDIUCRHJPCXUTF-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.19
Rot. Bonds3

About 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde

3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde (PubChem CID 91657040) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde
PubChem CID91657040
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(CN2CCSCC2)c(F)c1
InChIInChI=1S/C12H14FNOS/c13-12-7-10(9-15)1-2-11(12)8-14-3-5-16-6-4-14/h1-2,7,9H,3-6,8H2
InChIKeyPDIUCRHJPCXUTF-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.19
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-4-(thiomorpholin-4-ylmethyl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde (CID 91657040) is 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde is O=Cc1ccc(CN2CCSCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde?
The InChIKey is PDIUCRHJPCXUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c13-12-7-10(9-15)1-2-11(12)8-14-3-5-16-6-4-14/h1-2,7,9H,3-6,8H2.
What are the key properties of 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde?
3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde has a molecular weight of 239.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiomorpholin-4-ylmethyl)benzaldehyde is sourced from PubChem (CID 91657040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).