2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde

C12H12F3NOS — CID 129183063

IUPAC2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1N1CCSCC1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)10-2-1-9(8-17)11(7-10)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2
InChIKeyWYIDYHWZJUGFKS-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.07
Rot. Bonds2

About 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde

2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde (PubChem CID 129183063) has the molecular formula C12H12F3NOS and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde
PubChem CID129183063
Molecular FormulaC12H12F3NOS
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1N1CCSCC1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)10-2-1-9(8-17)11(7-10)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2
InChIKeyWYIDYHWZJUGFKS-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.07
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 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde (CID 129183063) is 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)cc1N1CCSCC1.
What is the InChIKey of 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde?
The InChIKey is WYIDYHWZJUGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)10-2-1-9(8-17)11(7-10)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2.
What are the key properties of 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde?
2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde has a molecular weight of 275.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 129183063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).