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

C18H12F6OS — CID 88565544

IUPAC7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
SMILESFC(F)(F)c1ccc(COc2ccc3c(c2)SCC=C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H12F6OS/c19-17(20,21)13-5-3-12(15(8-13)18(22,23)24)10-25-14-6-4-11-2-1-7-26-16(11)9-14/h1-6,8-9H,7,10H2
InChIKeyZWAZNTGRLPGXDK-UHFFFAOYSA-N
MW390.35 g/mol
LogP6.42
Rot. Bonds3

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

7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene (PubChem CID 88565544) has the molecular formula C18H12F6OS and a molecular weight of 390.35 g/mol. Its IUPAC name is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene.

Molecular Properties

Compound Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
PubChem CID88565544
Molecular FormulaC18H12F6OS
Molecular Weight390.35 g/mol
Exact Mass390.05
IUPAC Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
SMILESFC(F)(F)c1ccc(COc2ccc3c(c2)SCC=C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H12F6OS/c19-17(20,21)13-5-3-12(15(8-13)18(22,23)24)10-25-14-6-4-11-2-1-7-26-16(11)9-14/h1-6,8-9H,7,10H2
InChIKeyZWAZNTGRLPGXDK-UHFFFAOYSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
The IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene (CID 88565544) is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene.
What is the SMILES notation for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
The canonical SMILES for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene is FC(F)(F)c1ccc(COc2ccc3c(c2)SCC=C3)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
The InChIKey is ZWAZNTGRLPGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6OS/c19-17(20,21)13-5-3-12(15(8-13)18(22,23)24)10-25-14-6-4-11-2-1-7-26-16(11)9-14/h1-6,8-9H,7,10H2.
What are the key properties of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene has a molecular weight of 390.35 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2H-thiochromene is sourced from PubChem (CID 88565544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).