1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one

C21H13F3O2S — CID 7484690

IUPAC1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2cccc(C(F)(F)F)c2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H13F3O2S/c22-21(23,24)15-5-3-6-16(11-15)27-12-14-10-19(25)26-18-9-8-13-4-1-2-7-17(13)20(14)18/h1-11H,12H2
InChIKeyLGBGXMVIBPOEMB-UHFFFAOYSA-N
MW386.39 g/mol
LogP6.26
Rot. Bonds3

About 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 7484690) has the molecular formula C21H13F3O2S and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID7484690
Molecular FormulaC21H13F3O2S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2cccc(C(F)(F)F)c2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H13F3O2S/c22-21(23,24)15-5-3-6-16(11-15)27-12-14-10-19(25)26-18-9-8-13-4-1-2-7-17(13)20(14)18/h1-11H,12H2
InChIKeyLGBGXMVIBPOEMB-UHFFFAOYSA-N
XLogP6.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one (CID 7484690) is 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2cccc(C(F)(F)F)c2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is LGBGXMVIBPOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O2S/c22-21(23,24)15-5-3-6-16(11-15)27-12-14-10-19(25)26-18-9-8-13-4-1-2-7-17(13)20(14)18/h1-11H,12H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 386.39 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7484690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).