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

C19H12F6O2S — CID 88565465

IUPAC7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
SMILESO=CC1=Cc2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2SC1
InChIInChI=1S/C19H12F6O2S/c20-18(21,22)14-3-1-13(16(6-14)19(23,24)25)9-27-15-4-2-12-5-11(8-26)10-28-17(12)7-15/h1-8H,9-10H2
InChIKeySFIVBNKWNJMMFG-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.99
Rot. Bonds4

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

7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde (PubChem CID 88565465) has the molecular formula C19H12F6O2S and a molecular weight of 418.36 g/mol. Its IUPAC name is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
PubChem CID88565465
Molecular FormulaC19H12F6O2S
Molecular Weight418.36 g/mol
Exact Mass418.05
IUPAC Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
SMILESO=CC1=Cc2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2SC1
InChIInChI=1S/C19H12F6O2S/c20-18(21,22)14-3-1-13(16(6-14)19(23,24)25)9-27-15-4-2-12-5-11(8-26)10-28-17(12)7-15/h1-8H,9-10H2
InChIKeySFIVBNKWNJMMFG-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[4-Methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
CID 58438790
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
CID 58438831
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
CID 58438986
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
CID 58439067
7-{[2,4-Bis(trifluoromethyl)benzyl]oxy}thiochroman-4-ol
CID 86657644
7-{[2,4-bis(trifluoromethyl)benzyl]oxy}-2,3-dihydro-4H-thiochromen-4-one
CID 86657645
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene
CID 87381139
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
CID 88565544
4-[6-(2,3-Difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one
CID 122606027
Ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 122606028
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] propanethioate
CID 122626859
S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646365

Frequently Asked Questions

What is the IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
The IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde (CID 88565465) is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde.
What is the SMILES notation for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
The canonical SMILES for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde is O=CC1=Cc2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2SC1.
What is the InChIKey of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
The InChIKey is SFIVBNKWNJMMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O2S/c20-18(21,22)14-3-1-13(16(6-14)19(23,24)25)9-27-15-4-2-12-5-11(8-26)10-28-17(12)7-15/h1-8H,9-10H2.
What are the key properties of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde?
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde has a molecular weight of 418.36 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde is sourced from PubChem (CID 88565465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).