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

C16H9F3OS — CID 154712014

IUPAC2-phenyl-7-(trifluoromethyl)thiochromen-4-one
SMILESO=c1cc(-c2ccccc2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H9F3OS/c17-16(18,19)11-6-7-12-13(20)9-14(21-15(12)8-11)10-4-2-1-3-5-10/h1-9H
InChIKeyPOMAXXUMTIIGKW-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.95
Rot. Bonds1

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

2-phenyl-7-(trifluoromethyl)thiochromen-4-one (PubChem CID 154712014) has the molecular formula C16H9F3OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-phenyl-7-(trifluoromethyl)thiochromen-4-one.

Molecular Properties

Compound Name2-phenyl-7-(trifluoromethyl)thiochromen-4-one
PubChem CID154712014
Molecular FormulaC16H9F3OS
Molecular Weight306.31 g/mol
Exact Mass306.03
IUPAC Name2-phenyl-7-(trifluoromethyl)thiochromen-4-one
SMILESO=c1cc(-c2ccccc2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H9F3OS/c17-16(18,19)11-6-7-12-13(20)9-14(21-15(12)8-11)10-4-2-1-3-5-10/h1-9H
InChIKeyPOMAXXUMTIIGKW-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(trifluoromethyl)thiochromen-4-one?
The IUPAC name of 2-phenyl-7-(trifluoromethyl)thiochromen-4-one (CID 154712014) is 2-phenyl-7-(trifluoromethyl)thiochromen-4-one.
What is the SMILES notation for 2-phenyl-7-(trifluoromethyl)thiochromen-4-one?
The canonical SMILES for 2-phenyl-7-(trifluoromethyl)thiochromen-4-one is O=c1cc(-c2ccccc2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-phenyl-7-(trifluoromethyl)thiochromen-4-one?
The InChIKey is POMAXXUMTIIGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3OS/c17-16(18,19)11-6-7-12-13(20)9-14(21-15(12)8-11)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 2-phenyl-7-(trifluoromethyl)thiochromen-4-one?
2-phenyl-7-(trifluoromethyl)thiochromen-4-one has a molecular weight of 306.31 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-(trifluoromethyl)thiochromen-4-one is sourced from PubChem (CID 154712014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).