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

C18H13F3O3S — CID 57379470

IUPAC4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
SMILESCc1cc(=O)oc2cc(SCc3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C18H13F3O3S/c1-11-7-17(22)23-16-9-14(5-6-15(11)16)25-10-12-3-2-4-13(8-12)24-18(19,20)21/h2-9H,10H2,1H3
InChIKeyVSIPZFHRNWQGIG-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.29
Rot. Bonds4

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

4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one (PubChem CID 57379470) has the molecular formula C18H13F3O3S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
PubChem CID57379470
Molecular FormulaC18H13F3O3S
Molecular Weight366.36 g/mol
Exact Mass366.05
IUPAC Name4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
SMILESCc1cc(=O)oc2cc(SCc3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C18H13F3O3S/c1-11-7-17(22)23-16-9-14(5-6-15(11)16)25-10-12-3-2-4-13(8-12)24-18(19,20)21/h2-9H,10H2,1H3
InChIKeyVSIPZFHRNWQGIG-UHFFFAOYSA-N
XLogP5.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one?
The IUPAC name of 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one (CID 57379470) is 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one is Cc1cc(=O)oc2cc(SCc3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one?
The InChIKey is VSIPZFHRNWQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3S/c1-11-7-17(22)23-16-9-14(5-6-15(11)16)25-10-12-3-2-4-13(8-12)24-18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one?
4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one has a molecular weight of 366.36 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one is sourced from PubChem (CID 57379470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).