2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one

C17H11F3O2S — CID 154712015

IUPAC2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3ccc(C(F)(F)F)cc3s2)cc1
InChIInChI=1S/C17H11F3O2S/c1-22-12-5-2-10(3-6-12)15-9-14(21)13-7-4-11(17(18,19)20)8-16(13)23-15/h2-9H,1H3
InChIKeyPJUGZCOEKJQTFB-UHFFFAOYSA-N
MW336.33 g/mol
LogP4.96
Rot. Bonds2

About 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one

2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one (PubChem CID 154712015) has the molecular formula C17H11F3O2S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one
PubChem CID154712015
Molecular FormulaC17H11F3O2S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3ccc(C(F)(F)F)cc3s2)cc1
InChIInChI=1S/C17H11F3O2S/c1-22-12-5-2-10(3-6-12)15-9-14(21)13-7-4-11(17(18,19)20)8-16(13)23-15/h2-9H,1H3
InChIKeyPJUGZCOEKJQTFB-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one (CID 154712015) is 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one is COc1ccc(-c2cc(=O)c3ccc(C(F)(F)F)cc3s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one?
The InChIKey is PJUGZCOEKJQTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O2S/c1-22-12-5-2-10(3-6-12)15-9-14(21)13-7-4-11(17(18,19)20)8-16(13)23-15/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one?
2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one has a molecular weight of 336.33 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-(trifluoromethyl)thiochromen-4-one is sourced from PubChem (CID 154712015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).