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

C18H14F6OS — CID 87381139

IUPAC7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene
SMILESFC(F)(F)c1ccc(COc2ccc3c(c2)SCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F6OS/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/h3-6,8-9H,1-2,7,10H2
InChIKeyDFIYCZBCAUIFGX-UHFFFAOYSA-N
MW392.36 g/mol
LogP6.34
Rot. Bonds3

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

7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene (PubChem CID 87381139) has the molecular formula C18H14F6OS and a molecular weight of 392.36 g/mol. Its IUPAC name is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene
PubChem CID87381139
Molecular FormulaC18H14F6OS
Molecular Weight392.36 g/mol
Exact Mass392.07
IUPAC Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene
SMILESFC(F)(F)c1ccc(COc2ccc3c(c2)SCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F6OS/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/h3-6,8-9H,1-2,7,10H2
InChIKeyDFIYCZBCAUIFGX-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene?
The IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene (CID 87381139) is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene is FC(F)(F)c1ccc(COc2ccc3c(c2)SCCC3)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene?
The InChIKey is DFIYCZBCAUIFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6OS/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/h3-6,8-9H,1-2,7,10H2.
What are the key properties of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene?
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromene has a molecular weight of 392.36 g/mol, XLogP of 6.34, 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]-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 87381139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).