4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one

C18H13F3O2S — CID 57379464

IUPAC4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
SMILESCc1cc(=O)oc2cc(SCc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C18H13F3O2S/c1-11-7-17(22)23-16-9-14(5-6-15(11)16)24-10-12-3-2-4-13(8-12)18(19,20)21/h2-9H,10H2,1H3
InChIKeySENRZTWBJQAHAD-UHFFFAOYSA-N
MW350.36 g/mol
LogP5.41
Rot. Bonds3

About 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one

4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one (PubChem CID 57379464) has the molecular formula C18H13F3O2S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
PubChem CID57379464
Molecular FormulaC18H13F3O2S
Molecular Weight350.36 g/mol
Exact Mass350.06
IUPAC Name4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
SMILESCc1cc(=O)oc2cc(SCc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C18H13F3O2S/c1-11-7-17(22)23-16-9-14(5-6-15(11)16)24-10-12-3-2-4-13(8-12)18(19,20)21/h2-9H,10H2,1H3
InChIKeySENRZTWBJQAHAD-UHFFFAOYSA-N
XLogP5.41
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one?
The IUPAC name of 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one (CID 57379464) is 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one is Cc1cc(=O)oc2cc(SCc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one?
The InChIKey is SENRZTWBJQAHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2S/c1-11-7-17(22)23-16-9-14(5-6-15(11)16)24-10-12-3-2-4-13(8-12)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one?
4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one has a molecular weight of 350.36 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one is sourced from PubChem (CID 57379464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).