7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde

C19H15F3O2S — CID 58438831

IUPAC7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
SMILESCc1ccc(COc2ccc3c(c2)SCC(C=O)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O2S/c1-12-2-3-15(17(6-12)19(20,21)22)10-24-16-5-4-14-7-13(9-23)11-25-18(14)8-16/h2-9H,10-11H2,1H3
InChIKeyUFTOMBSPMMPMKJ-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.28
Rot. Bonds4

About 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde

7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde (PubChem CID 58438831) has the molecular formula C19H15F3O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
PubChem CID58438831
Molecular FormulaC19H15F3O2S
Molecular Weight364.39 g/mol
Exact Mass364.07
IUPAC Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
SMILESCc1ccc(COc2ccc3c(c2)SCC(C=O)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O2S/c1-12-2-3-15(17(6-12)19(20,21)22)10-24-16-5-4-14-7-13(9-23)11-25-18(14)8-16/h2-9H,10-11H2,1H3
InChIKeyUFTOMBSPMMPMKJ-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.28
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 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
The IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde (CID 58438831) is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde.
What is the SMILES notation for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
The canonical SMILES for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde is Cc1ccc(COc2ccc3c(c2)SCC(C=O)=C3)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
The InChIKey is UFTOMBSPMMPMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2S/c1-12-2-3-15(17(6-12)19(20,21)22)10-24-16-5-4-14-7-13(9-23)11-25-18(14)8-16/h2-9H,10-11H2,1H3.
What are the key properties of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde has a molecular weight of 364.39 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde is sourced from PubChem (CID 58438831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).