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

C18H15F3OS — CID 58438986

IUPAC7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
SMILESCc1ccc(COc2ccc3c(c2)SCC=C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3OS/c1-12-4-5-14(16(9-12)18(19,20)21)11-22-15-7-6-13-3-2-8-23-17(13)10-15/h2-7,9-10H,8,11H2,1H3
InChIKeyQRKCNSCPTBHNBG-UHFFFAOYSA-N
MW336.38 g/mol
LogP5.71
Rot. Bonds3

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

7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene (PubChem CID 58438986) has the molecular formula C18H15F3OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene.

Molecular Properties

Compound Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
PubChem CID58438986
Molecular FormulaC18H15F3OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene
SMILESCc1ccc(COc2ccc3c(c2)SCC=C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3OS/c1-12-4-5-14(16(9-12)18(19,20)21)11-22-15-7-6-13-3-2-8-23-17(13)10-15/h2-7,9-10H,8,11H2,1H3
InChIKeyQRKCNSCPTBHNBG-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
The IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene (CID 58438986) is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene.
What is the SMILES notation for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
The canonical SMILES for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene is Cc1ccc(COc2ccc3c(c2)SCC=C3)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
The InChIKey is QRKCNSCPTBHNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3OS/c1-12-4-5-14(16(9-12)18(19,20)21)11-22-15-7-6-13-3-2-8-23-17(13)10-15/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene?
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene has a molecular weight of 336.38 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene is sourced from PubChem (CID 58438986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).