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

C18H14F6O2S — CID 86657644

IUPAC7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
SMILESOC1CCSc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C18H14F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,7-8,15,25H,5-6,9H2
InChIKeyRLTLLNBGMBOULE-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.83
Rot. Bonds3

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

7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 86657644) has the molecular formula C18H14F6O2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID86657644
Molecular FormulaC18H14F6O2S
Molecular Weight408.36 g/mol
Exact Mass408.06
IUPAC Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol
SMILESOC1CCSc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C18H14F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,7-8,15,25H,5-6,9H2
InChIKeyRLTLLNBGMBOULE-UHFFFAOYSA-N
XLogP5.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol (CID 86657644) is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol is OC1CCSc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.
What is the InChIKey of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is RLTLLNBGMBOULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,7-8,15,25H,5-6,9H2.
What are the key properties of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol?
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 408.36 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 86657644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).