7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one

C16H10F3NO3S — CID 25225057

IUPAC7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(C(F)(F)F)c1CSc1ccccn1
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)14-10-5-4-9(21)7-12(10)23-15(22)11(14)8-24-13-3-1-2-6-20-13/h1-7,21H,8H2
InChIKeyPLZKAFGORXTHTA-UHFFFAOYSA-N
MW353.32 g/mol
LogP4.20
Rot. Bonds3

About 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one

7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one (PubChem CID 25225057) has the molecular formula C16H10F3NO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one
PubChem CID25225057
Molecular FormulaC16H10F3NO3S
Molecular Weight353.32 g/mol
Exact Mass353.03
IUPAC Name7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(C(F)(F)F)c1CSc1ccccn1
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)14-10-5-4-9(21)7-12(10)23-15(22)11(14)8-24-13-3-1-2-6-20-13/h1-7,21H,8H2
InChIKeyPLZKAFGORXTHTA-UHFFFAOYSA-N
XLogP4.20
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one (CID 25225057) is 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one is O=c1oc2cc(O)ccc2c(C(F)(F)F)c1CSc1ccccn1.
What is the InChIKey of 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is PLZKAFGORXTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3S/c17-16(18,19)14-10-5-4-9(21)7-12(10)23-15(22)11(14)8-24-13-3-1-2-6-20-13/h1-7,21H,8H2.
What are the key properties of 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one?
7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 353.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 25225057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).