7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol

C18H17F3O2S — CID 58439067

IUPAC7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
SMILESCc1ccc(COc2ccc3c(c2)SCCC3O)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3O2S/c1-11-2-3-12(15(8-11)18(19,20)21)10-23-13-4-5-14-16(22)6-7-24-17(14)9-13/h2-5,8-9,16,22H,6-7,10H2,1H3
InChIKeyGBUXERYALGQRKY-UHFFFAOYSA-N
MW354.39 g/mol
LogP5.12
Rot. Bonds3

About 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol

7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 58439067) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID58439067
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
SMILESCc1ccc(COc2ccc3c(c2)SCCC3O)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3O2S/c1-11-2-3-12(15(8-11)18(19,20)21)10-23-13-4-5-14-16(22)6-7-24-17(14)9-13/h2-5,8-9,16,22H,6-7,10H2,1H3
InChIKeyGBUXERYALGQRKY-UHFFFAOYSA-N
XLogP5.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol (CID 58439067) is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol is Cc1ccc(COc2ccc3c(c2)SCCC3O)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is GBUXERYALGQRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2S/c1-11-2-3-12(15(8-11)18(19,20)21)10-23-13-4-5-14-16(22)6-7-24-17(14)9-13/h2-5,8-9,16,22H,6-7,10H2,1H3.
What are the key properties of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 354.39 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 58439067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).